3-Nitrobenzoic acid

C₇H₅NO₄CAS 121-92-6167.12 g/mol

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Carboxylic acid Nitro

Properties

Molecular formula: C₇H₅NO₄
Molar mass: 167.12 g/mol
Exact mass: 167.0219 Da
Density: 1.49 g/mL
Melting point: 142 °C
pKa: 3.46
Water solubility: 3.58 g/L (25 °C)
logP: 1.29Crippen estimate
Polar surface area: 80.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed78% of notifiers
H315 Causes skin irritation43.3% of notifiers
H319 Causes serious eye irritation99.2% of notifiers
H335 May cause respiratory irritation70.1% of notifiers
H412 Harmful to aquatic life with long lasting effects40.2% of notifiers

Aggregated from 127 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, 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

121-92-6

SMILES

O=C(O)c1cccc([N+](=O)[O-])c1

InChIKey

AFPHTEQTJZKQAQ-UHFFFAOYSA-N

InChI

InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)

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Names and synonyms

6 names

Benzoic acid, 3-nitro-
Benzoic acid, m-nitro-
m-Nitrobenzoic acid
m-Nitrobenzenecarboxylic acid
m-Carboxynitrobenzene
NSC 9801

Reactions

m-NITROBENZOIC ACID (Benzoic acid, m-nitro-)product

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 121-92-6. Each row opens the sheet with its composition and PDF.

3-Nitrobenzoic acid ≤ 100 %Fisher Scientific UK · 2023-09-25

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Work with 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sodium m-nitrobenzoate827-95-2Salt

Similar compounds

5-Nitroisophthalic acid618-88-270 % similar 3,5-Dinitrobenzoic acid99-34-370 % similar 3,3′-Dinitrobenzophenone21222-05-968 % similar 3-Nitrobenzamide645-09-065 % similar 4-Nitrobenzoic acid62-23-765 % similar 3-Nitrobenzoyl bromide13277-62-864 % similar 3′-Nitroacetophenone121-89-162 % similar 3-Nitrobenzoyl chloride121-90-462 % similar

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

Same formula

2,5-Pyridinedicarboxylic acid100-26-5 4-Nitrophenyl formate1865-01-6 3-(5-Nitro-2-furyl)acrolein1874-22-2 2-Hydroxy-4-nitrobenzaldehyde2460-58-4 6-Nitro-1,3-benzodioxole2620-44-2 4-Hydroxy-3-nitrobenzaldehyde3011-34-5 Quinolinic acid339155-13-4 5-Hydroxy-2-nitrobenzaldehyde42454-06-8

Elsewhere

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