3-Methoxy-4-nitrobenzoic acid

C₈H₇NO₅CAS 5081-36-7197.15 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Nitro

Properties

Molecular formula: C₈H₇NO₅
Molar mass: 197.15 g/mol
Exact mass: 197.0324 Da
Melting point: 229–230 °C
logP: 1.30Crippen estimate
Polar surface area: 89.7 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed11.1% of notifiers
H315 Causes skin irritation88.9% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H335 May cause respiratory irritation77.8% of notifiers
H341 Suspected of causing genetic defects11.1% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5081-36-7

SMILES

COc1cc(C(=O)O)ccc1[N+](=O)[O-]

InChIKey

PWURRRRGLCVBMX-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO5/c1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-4H,1H3,(H,10,11)

Weigh it out

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

Names and synonyms

4 names

Benzoic acid, 3-methoxy-4-nitro-
m-Anisic acid, 4-nitro-
NSC 148471
4-Nitro-3-methoxybenzoic acid

Work with 3-Methoxy-4-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

4-Methoxy-3-nitrobenzoic acid89-41-880 % similar 4-Hydroxy-3-methoxy-5-nitrobenzoic acid15785-54-368 % similar Methyl 3-methoxy-4-nitrobenzoate5081-37-867 % similar 3,4-Dinitrobenzoic acid528-45-067 % similar 3-Methyl-4-nitrobenzoic acid3113-71-164 % similar 3-Amino-4-nitrobenzoic acid6968-22-564 % similar 4,5-Dimethoxy-2-nitrobenzoic acid4998-07-663 % similar 2,6-Dimethoxy-3-nitrobenzoic acid55776-17-562 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Hydroxy-3-nitrophenylacetic acid10463-20-4 6-Nitro-1,3-benzodioxole-5-methanol15341-08-9 2-Hydroxy-3-methoxy-5-nitrobenzaldehyde17028-61-4 Methyl 5-nitrosalicylate17302-46-4 (4-Nitrophenoxy)acetic acid1798-11-4 2-Nitrophenoxyacetic acid1878-87-1 5-Methoxy-2-nitrobenzoic acid1882-69-5 Methyl 3-nitrosalicylate22621-41-6

Elsewhere

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