4-Nitrophthalic acid

C₈H₅NO₆CAS 610-27-5211.13 g/mol

Open in Covalent MOL file

Carboxylic acid Nitro

Properties

Molecular formula: C₈H₅NO₆
Molar mass: 211.13 g/mol
Exact mass: 211.0117 Da
Melting point: 192 °C
logP: 0.99Crippen estimate
Polar surface area: 117.7 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 46 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

610-27-5

SMILES

O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O

InChIKey

SLBQXWXKPNIVSQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)

Weigh it out

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

Names and synonyms

7 names

1,2-Benzenedicarboxylic acid, 4-nitro-
Phthalic acid, 4-nitro-
4-Nitro-1,2-benzenedicarboxylic acid
5-Nitrophthalic acid
4-Nitrobenzene-1,2-dicarboxylic acid
NSC 5395
5-Nitro-1,2-benzenedicarboxylic acid

Reactions

4-NITROPHTHALIC ACID (Phthalic acid, 4-nitro-)product

Work with 4-Nitrophthalic 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

4,4'-Dinitrodiphenic acid20246-81-579 % similar 2,5-Dinitrobenzoic acid610-28-676 % similar 2,4-Dinitrobenzoic acid610-30-076 % similar 2-Amino-4-nitrobenzoic acid619-17-074 % similar 2-Hydroxy-4-nitrobenzoic acid619-19-274 % similar 5-Nitrosalicylic acid96-97-974 % similar 2-Bromo-4-nitrobenzoic acid16426-64-572 % similar 2-Methyl-4-nitrobenzoic acid1975-51-572 % similar

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

Same formula

2-Nitro-1,3-benzenedicarboxylic acid21161-11-5 3-Nitrophthalic acid603-11-2 Nitroterephthalic acid610-29-7 5-Nitroisophthalic acid618-88-2

Elsewhere

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