5-Fluoro-2-methyl-3-nitrobenzoic acid

C₈H₆FNO₄CAS 850462-64-5199.14 g/mol

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Aryl halide Carboxylic acid Nitro

Properties

Molecular formula: C₈H₆FNO₄
Molar mass: 199.14 g/mol
Exact mass: 199.0281 Da
logP: 1.74Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

850462-64-5

SMILES

Cc1c(C(=O)O)cc(F)cc1[N+](=O)[O-]

InChIKey

CMZCBPLTJBYJHZ-UHFFFAOYSA-N

InChI

InChI=1S/C8H6FNO4/c1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)

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Names and synonyms

1 names

Benzoic acid, 5-fluoro-2-methyl-3-nitro-

Work with 5-Fluoro-2-methyl-3-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-Methyl-3,5-dinitrobenzoic acid28169-46-273 % similar 5-Bromo-2-methyl-3-nitrobenzoic acid107650-20-469 % similar 5-Fluoro-2-nitrobenzoic acid320-98-966 % similar Methyl 5-fluoro-2-methyl-3-nitrobenzoate697739-03-064 % similar 4-Fluoro-2-nitrobenzoic acid394-01-463 % similar 4-Methyl-3,5-dinitrobenzoic acid16533-71-463 % similar 2-Methyl-3-nitrobenzoic acid1975-50-462 % similar 3,5-Difluoro-2-methylbenzoic acid1003710-06-260 % 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 2-(5-Fluoro-2-nitrophenyl)acetic acid29640-98-0 Methyl 2-fluoro-5-nitrobenzoate2965-22-2 Methyl 4-fluoro-3-nitrobenzoate329-59-9 5-Fluoro-2-nitrobenzoic acid methyl ester393-85-1 2-Fluoro-3-nitrobenzoic acid methyl ester946126-94-9

Elsewhere

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