2-(5-Fluoro-2-nitrophenyl)acetic acid

C₈H₆FNO₄CAS 29640-98-0199.14 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Nitro

Properties

Molecular formula: C₈H₆FNO₄
Molar mass: 199.14 g/mol
Exact mass: 199.0281 Da
logP: 1.36Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed25% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation87.5% of notifiers

Aggregated from 8 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

29640-98-0

SMILES

C1=CC(=C(C=C1F)CC(=O)O)[N+](=O)[O-]

InChIKey

HOWBVGXZCYNPOU-UHFFFAOYSA-N

InChI

InChI=1S/C8H6FNO4/c9-6-1-2-7(10(13)14)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)

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Names and synonyms

1 names

5-Fluoro-2-nitrophenylacetic acid

Work with 2-(5-Fluoro-2-nitrophenyl)acetic 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-Nitrophenyl)acetic acid3740-52-163 % similar 2,4-Dinitrophenylacetic acid643-43-659 % similar 2,5-Difluorobenzeneacetic acid85068-27-559 % similar 5-Fluoro-2-nitrobenzoic acid320-98-957 % similar 2-Nitro-4-(trifluoromethyl)benzeneacetic acid1735-91-756 % similar 2-(2-Bromo-5-fluorophenyl)acetic acid739336-26-656 % similar (4,5-Dimethoxy-2-nitro-phenyl)-acetic acid73357-18-355 % similar 4-Fluoro-1,2-dinitrobenzene364-53-455 % similar

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

Same formula

Methyl 4-fluoro-2-nitrobenzoate151504-81-3 Methyl 3-fluoro-4-nitrobenzoate185629-31-6 (4-Fluoro-3-nitrophenyl)acetic acid192508-36-4 Methyl 2-fluoro-5-nitrobenzoate2965-22-2 Methyl 4-fluoro-3-nitrobenzoate329-59-9 Methyl 5-fluoro-2-nitrobenzoate393-85-1 5-Fluoro-2-methyl-3-nitrobenzoic acid850462-64-5 2-Fluoro-3-nitrobenzoic acid methyl ester946126-94-9

Elsewhere

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