2-Methyl-3-nitrobenzeneacetic acid

C9H9NO4CAS 23876-15-5195.17 g/mol

Open in Covalent MOL file
OOHN+OO−
Carboxylic acidNitro

Properties

Molecular formula
C9H9NO4
Molar mass
195.17 g/mol
Exact mass
195.0532 Da
Melting point
118 °C
logP
1.53Crippen estimate
Polar surface area
80.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 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
23876-15-5
SMILES
Cc1c(CC(=O)O)cccc1[N+](=O)[O-]
InChIKey
LWIOFILTAJJDLA-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-6-7(5-9(11)12)3-2-4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)

Weigh it out

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

Names and synonyms

4 names
  • Benzeneacetic acid, 2-methyl-3-nitro-
  • Acetic acid, (3-nitro-o-tolyl)-
  • 2-(2-Methyl-3-nitrophenyl)acetic acid
  • 2-Methyl-3-nitrophenylacetic acid

Work with 2-Methyl-3-nitrobenzeneacetic 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 acid3740-52-172 % similar 2-Methyl-3-nitrobenzenemethanol23876-13-367 % similar Alpha-Chloro-2-methyl-3-nitrotoluene60468-54-460 % similar 2-(2-Methyl-3-nitrophenyl)-N,N-dipropylacetamide91374-22-059 % similar 2-(2,3-Dimethylphenyl)acetic acid30981-98-759 % similar 2-Methyl-3-nitrobenzoic acid1975-50-457 % similar 2,6-Dinitrotoluene606-20-257 % similar 2,4-Dinitrophenylacetic acid643-43-656 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Ethyl-2,3-pyridinedicarboxylic acid102268-15-5 4-Ethyl-3-nitrobenzoic acid103440-95-5 2-Hydroxyhippuric acid16555-77-4 3-(4-Nitrophenyl)propionic acid16642-79-8 3-(3-Nitrophenyl)propionic acid1664-57-9 2-(4-Nitrophenyl)propionic acid19910-33-9 Methyl 3-methyl-4-nitrobenzoate24078-21-5 2-Amino-3-(methoxycarbonyl)benzoic acid253120-47-7

Elsewhere

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