4-Chloro-2-fluoro-5-nitrobenzoic acid

C₇H₃ClFNO₄CAS 35112-05-1219.55 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Nitro

Properties

Molecular formula: C₇H₃ClFNO₄
Molar mass: 219.55 g/mol
Exact mass: 218.9735 Da
logP: 2.09Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

35112-05-1

SMILES

C1=C(C(=CC(=C1[N+](=O)[O-])Cl)F)C(=O)O

InChIKey

KAONECPATVTFST-UHFFFAOYSA-N

InChI

InChI=1S/C7H3ClFNO4/c8-4-2-5(9)3(7(11)12)1-6(4)10(13)14/h1-2H,(H,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 4-Chloro-2-fluoro-5-nitrobenzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,4-Difluoro-5-nitrobenzoic acid153775-33-874 % similar 2,5-Difluoro-4-nitrobenzoic acid116465-48-670 % similar 4,5-Difluoro-2-nitrobenzoic acid20372-63-863 % similar 4-Chloro-2,5-difluorobenzoic acid132794-07-162 % similar 2,3,4-Trifluoro-5-nitro-benzoic acid197520-71-158 % similar 4-Chloro-3-nitrobenzoic acid96-99-158 % similar 5-Chloro-2,4-difluorobenzoic acid130025-33-157 % similar 3-Chloro-4-nitrobenzoic acid39608-47-457 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Chloro-4-fluoro-5-nitrobenzoic acid114776-15-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook