Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Chloro-6-fluoro-benzoic acid.

ABSTRACT: The title compound, C(7)H(4)ClFO(2), is a twofold halogenated derivative of benzoic acid. The C-C-C angles within the aromatic moiety cover a range 116.11?(14)-123.96?(15)°, with the maximum and the minimum value next to each other. In the crystal, O-H?O hydrogen bonds form carb-oxy-lic acid dimers, which are further connected by C-H?F contacts into undulating sheets perpendicular to the a axis.

SUBMITTER: Betz R

PROVIDER: S-EPMC3120372 | biostudies-literature | 2011 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Chloro-6-fluoro-benzoic acid.

Betz Richard R Gerber Thomas T

Acta crystallographica. Section E, Structure reports online 20110507 Pt 6

The title compound, C(7)H(4)ClFO(2), is a twofold halogenated derivative of benzoic acid. The C-C-C angles within the aromatic moiety cover a range 116.11 (14)-123.96 (15)°, with the maximum and the minimum value next to each other. In the crystal, O-H⋯O hydrogen bonds form carb-oxy-lic acid dimers, which are further connected by C-H⋯F contacts into undulating sheets perpendicular to the a axis. ...[more]

PMID: 21754726

Similar Datasets

2-Amino-5-fluoro-benzoic acid.

Project description:In the title compound, C7H6FNO2, the mol-ecule is almost planar (r.m.s. deviation for the non-H atoms = 0.015?Å) and an intra-molecular N-H?O hydrogen bond closes an S(6) ring. In the crystal, inversion dimers linked by pairs of O-H?O hydrogen bonds generate R2(2)(8) loops. Weak N-H?F hydrogen bonds, short F?F contacts [2.763?(2)?Å] and aromatic ?-? stacking inter-actions [centroid-centroid separation = 3.5570?(11)?Å] are also observed in the crystal structure.

| S-EPMC3588531 | biostudies-literature

4-Fluoro-2-(phenylamino)benzoic acid

Project description: Not available

| S-EPMC10993557 | biostudies-literature

Crystal structures of four isomeric hydrogen-bonded co-crystals of 6-methyl-quinoline with 2-chloro-4-nitro-benzoic acid, 2-chloro-5-nitro-benzoic acid, 3-chloro-2-nitro-benzoic acid and 4-chloro-2-nitro-benzoic acid.

Project description:The structures of the four isomeric compounds of 6-methyl-quinoline with chloro- and nitro-substituted benzoic acids, C7H4ClNO4·C10H9N, namely, 2-chloro-4-nitro-benzoic acid-6-methyl-quinoline (1/1), (I), 2-chloro-5-nitro-benzoic acid-6-methyl-quinoline (1/1), (II), 3-chloro-2-nitro-benzoic acid-6-methyl-quinoline (1/1), (III), and 4-chloro-2-nitro-benzoic acid-6-methyl-quinoline (1/1), (IV), have been determined at 185-190 K. In each compound, the acid and base mol-ecules are linked by a short hydrogen bond between a carboxyl O atom and an N atom of the base. The O⋯N distances are 2.5452 (12), 2.6569 (13), 2.5640 (17) and 2.514 (2) Å, respectively, for compounds (I)-(IV). In the hydrogen-bonded acid-base units of (I), (III) and (IV), the H atoms are each disordered over two positions with O site:N site occupancies of 0.65 (3):0.35 (3), 0.59 (4):0.41 (4) and 0.48 (5):0.52 (5), respectively, for (I), (III) and (IV). The H atom in the hydrogen-bonded unit of (II) is located at the O-atom site. In all of the crystals of (I)-(IV), π-π inter-actions between the quinoline ring system and the benzene ring of the acid mol-ecule are observed. In addition, a π-π inter-action between the benzene rings of adjacent acid mol-ecules and a C-H⋯O hydrogen bond are observed in the crystal of (I), and C-H⋯O hydrogen bonds and O⋯Cl contacts occur in the crystals of (III) and (IV). These inter-molecular inter-actions connect the acid and base mol-ecules, forming a layer structure parallel to the bc plane in (I), a column along the a-axis direction in (II), a layer parallel to the ab plane in (III) and a three-dimensional network in (IV). Hirshfeld surfaces for the title compounds mapped over d norm and shape index were generated to visualize the weak inter-molecular inter-actions.

| S-EPMC7643240 | biostudies-literature

2-Amino-4-chloro-benzoic acid.

Project description:The title compound, C(7)H(6)ClNO(2), is almost planar, with an r.m.s. deviation of 0.040?Å. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked into centrosymmetric dimers by pairs of O-H?O hydrogen bonds. These dimers are stacked along [010].

| S-EPMC3050223 | biostudies-literature

3-Chloro-2,4,5-trifluoro-benzoic acid.

Project description:The title compound, C7H2ClF3O2, was prepared by the chlorination of 3-amino-2,4,5-trifluoro-benzoic acid. The carboxyl group is twisted relative to the benzene ring by 6.8?(1)°. In the crystal, pairs of O-H?O hydrogen bonds link mol-ecules into typical centrosymmetric carb-oxy-lic acid dimers. These dimers are arranged into sheets parallel to (-103).

| S-EPMC3588316 | biostudies-literature

4-Amino-2-chloro-benzoic acid.

Project description:The title compound, C(7)H(6)ClNO(2), crystallizes with two roughly planar mol-ecules in the asymmetric unit (r.m.s. deviations = 0.073 and 0.074 Å). The amine H atoms of the two mol-ecules have opposite orientations. In the crystal, mol-ecules are linked into dimers by pairs of O-H⋯O hydrogen bonds, generating R(2) (2)(8) loops. N-H⋯N and N-H⋯Cl hydrogen bonds link the dimers into a three-dimensional network. The crystal studied was found to be a racemic twin.

| S-EPMC3200755 | biostudies-literature

4-(4-Fluoro-phen-oxy)benzoic acid.

Project description:In the title compound, C(13)H(9)FO(3), the dihedral angle between the two benzene rings is 70.99?(5)°. In the crystal structure, mol-ecules are linked into dimers by centrosymmetric O-H?O inter-actions, generating R(2) (2)(8) ring motifs. These dimers are linked into a two-dimensional array, parallel to the ab plane, by two different C-H?O inter-actions. A weak C-H?? inter-actions is also present.

| S-EPMC2977365 | biostudies-literature

2-Chloro-6-(2,3-di-chloro-benzene-sulfonamido)-benzoic acid.

Project description:In the title compound, C13H8Cl3NO4S, the aromatic rings are oriented at a dihedral angle of 68.94 (1)° and the mol-ecule adopts a V-shape. An intra-molecular N-H⋯O inter-action generates a six-membered S(6) ring motif. In the crystal, pairs of O-H⋯O hydrogen bonds involving the carb-oxy group link the mol-ecules into inversion dimers with an R 2 (2)(8) motif. N-H⋯O and non-classical C-H⋯O inter-actions connect the mol-ecules, forming sheets propagating in (100).

| S-EPMC3684920 | biostudies-literature

4-Chloro-benzoic acid-quinoline (1/1).

Project description:In the title compound, C(7)H(5)ClO(2)·C(9)H(7)N, the 4-chloro-benzoic acid mol-ecule is almost planar, with a dihedral angle of 2.9?(14)° between the carb-oxy group and the benzene ring. In the crystal, the two components are connected by an O-H?N hydrogen bond. In the hydrogen-bonded unit, the dihedral angle between the quinoline ring system and the benzene ring of the benzoic acid is 44.75?(4)°. The two components are further linked by inter-molecular C-H?O hydrogen bonds, forming a layer parallel to the ab plane.

| S-EPMC3011561 | biostudies-literature

5-Chloro-2-hy-droxy-benzoic acid.

Project description:The asymmetric unit of the title compound, C(7)H(5)ClO(3), contains two mol-ecules; both feature an intra-molecular O-H⋯O hydrogen bond, which generates an S(6) ring. In the crystal, both mol-ecules form inversion dimers linked by pairs of O-H⋯O hydrogen bonds with R(2) (2)(8) ring motifs. The dimers are inter-linked by C-H⋯O inter-actions.

| S-EPMC3008994 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data