5-Methyl-2-nitrobenzoic acid

C₈H₇NO₄CAS 3113-72-2181.15 g/mol

Open in Covalent MOL file

Carboxylic acid Nitro

Properties

Molecular formula: C₈H₇NO₄
Molar mass: 181.15 g/mol
Exact mass: 181.0375 Da
Melting point: 219 °C
Water solubility: < 1 g/L (21.1 °C)
logP: 1.60Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed22.2% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 9 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

3113-72-2

SMILES

Cc1ccc([N+](=O)[O-])c(C(=O)O)c1

InChIKey

QRRSIFNWHCKMSW-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)

Weigh it out

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

Names and synonyms

6 names

NSC 38067
Benzoic acid, 5-methyl-2-nitro-
5-Methyl-2-nitrobenzoate
m-Toluic acid, 6-nitro-
3-Methyl-6-nitrobenzoic acid
2-Nitro-5-methylbenzoic acid

Work with 5-Methyl-2-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

Ellman's reagent69-78-369 % similar 2,5-Dinitrobenzoic acid610-28-668 % similar 5-Hydroxy-2-nitrobenzoic acid610-37-767 % similar 5-Amino-2-nitrobenzoic acid13280-60-965 % similar 5-Chloro-2-nitrobenzoic acid2516-95-265 % similar 5-Fluoro-2-nitrobenzoic acid320-98-965 % similar 5-Bromo-2-nitro-benzoic acid6950-43-265 % similar 5-Methoxy-2-nitrobenzoic acid1882-69-564 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Aminoterephthalic acid10312-55-7 (4-Nitrophenyl)acetic acid104-03-0 2-Methyl-6-nitrobenzoic acid13506-76-8 2-Methoxy-4-nitrobenzaldehyde136507-15-8 1-(2-Hydroxy-5-nitrophenyl)ethanone1450-76-6 2,3-Dihydro-6-nitro-1,4-benzodioxin16498-20-7 5-(Methoxycarbonyl)pyridine-2-carboxylic acid17874-79-2 3-Nitrophenylacetic acid1877-73-2

Elsewhere

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