4-Chloro-3-nitrophenylacetic acid

C₈H₆ClNO₄CAS 37777-68-7215.59 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Nitro

Properties

Molecular formula: C₈H₆ClNO₄
Molar mass: 215.59 g/mol
Exact mass: 214.9985 Da
logP: 1.88Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

37777-68-7

SMILES

C1=CC(=C(C=C1CC(=O)O)[N+](=O)[O-])Cl

InChIKey

WUXCECMNMNJYSC-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClNO4/c9-6-2-1-5(4-8(11)12)3-7(6)10(13)14/h1-3H,4H2,(H,11,12)

Weigh it out

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

Work with 4-Chloro-3-nitrophenylacetic 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

4-Hydroxy-3-nitrophenylacetic acid10463-20-469 % similar (4-Fluoro-3-nitrophenyl)acetic acid192508-36-469 % similar 4-Chloro-3-nitrobenzenemethanol55912-20-463 % similar 3,5-Dinitro-4-hydroxyphenylacetic acid10463-37-362 % similar 3,4-Dichlorophenylacetic acid5807-30-762 % similar 3-Nitrophenylacetic acid1877-73-260 % similar (4-Nitrophenyl)acetic acid104-03-059 % similar 4-Chloro-3-nitrobenzoic acid96-99-158 % similar

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

Same formula

Methyl 2-chloro-4-nitrobenzoate13324-11-3 Methyl 4-chloro-3-nitrobenzoate14719-83-6 2-Nitro-4-chlorobenzoic acid methyl ester42087-80-9 4-Nitrobenzyl chloroformate4457-32-3 Methyl 5-chloro-2-nitrobenzoate51282-49-6 Methyl 2-chloro-5-nitrobenzoate6307-82-0 2-Hydroxy-5-chloro-3-nitroacetophenone84942-40-5

Elsewhere

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