chempirical

2-(Methoxycarbonyl)-6-nitrobenzoic acid

C9H7NO6CAS 21606-04-2225.16 g/mol

Open in Covalent MOL file
OON+OO−OOH
Carboxylic acidEsterNitro

Properties

Molecular formula
C9H7NO6
Molar mass
225.16 g/mol
Exact mass
225.0273 Da
Melting point
166–167 °C
logP
1.08Crippen estimate
Polar surface area
106.7 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
21606-04-2
SMILES
COC(=O)c1cccc([N+](=O)[O-])c1C(=O)O
InChIKey
DJMQLZPEBHSABD-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO6/c1-16-9(13)5-3-2-4-6(10(14)15)7(5)8(11)12/h2-4H,1H3,(H,11,12)

Weigh it out

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

Names and synonyms

6 names
  • 1-Methyl 3-nitro-1,2-benzenedicarboxylate
  • 1,2-Benzenedicarboxylic acid, 3-nitro-, 1-methyl ester
  • Phthalic acid, 3-nitro-, 1-methyl ester
  • 1-Methyl 3-nitrophthalate
  • 2-Methoxycarbonyl-6-nitrobenzoic acid
  • Methyl 2-carboxy-3-nitrobenzoate

Work with 2-(Methoxycarbonyl)-6-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-Nitrophenyl)acetic acid3740-52-137 % similar 1-(4-Chloro-3-nitrophenyl)ethanone5465-65-634 % similar (2-Nitrophenyl)hydrazine3034-19-333 % similar (4,5-Dimethoxy-2-nitro-phenyl)-acetic acid73357-18-333 % similar (2-Nitrophenyl)boronic acid5570-19-433 % similar 1-(4-Bromo-3-nitrophenyl)ethanone18640-58-931 % similar

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

Same formula

1-Methyl 5-nitro-1,3-benzenedicarboxylate1955-46-0 Methyl hydrogen 2-nitroterephthalate35092-89-8 1-Aminobenzene-3,4,5-tricarboxylic acid37141-01-8

Elsewhere

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