3-Aminophthalic acid hydrochloride

C₈H₈ClNO₄CAS 6946-22-1217.60 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine

Properties

Molecular formula: C₈H₈ClNO₄
Molar mass: 217.60 g/mol
Exact mass: 217.0142 Da
Melting point: 174–175 °C
logP: 1.09Crippen estimate
Polar surface area: 100.6 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed88.6% of notifiers
H315 Causes skin irritation11.4% of notifiers
H319 Causes serious eye irritation11.4% of notifiers
H335 May cause respiratory irritation11.4% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

6946-22-1

SMILES

Cl.Nc1cccc(C(=O)O)c1C(=O)O

InChIKey

ZBZAVEORKXFUQB-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO4.ClH/c9-5-3-1-2-4(7(10)11)6(5)8(12)13;/h1-3H,9H2,(H,10,11)(H,12,13);1H

Weigh it out

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

Names and synonyms

3 names

1,2-Benzenedicarboxylic acid, 3-amino-, hydrochloride (1:1)
Phthalic acid, 3-amino-, hydrochloride
1,2-Benzenedicarboxylic acid, 3-amino-, hydrochloride

Work with 3-Aminophthalic acid hydrochloride

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.

3-Aminophthalic acid5434-20-8Free base

Similar compounds

Hemimellitic acid569-51-763 % similar Anthranilic acid118-92-363 % similar 2,3-Diaminobenzoic acid603-81-662 % similar 2-Amino-6-bromobenzoic acid20776-48-160 % similar 2-Amino-6-chlorobenzoic acid2148-56-360 % similar 3-Amino-2-methylbenzoic acid52130-17-360 % similar 3-Aminosalicylic acid570-23-060 % similar 2-Amino-6-fluorobenzoic acid434-76-458 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Chloro-2,5-dimethoxy-4-nitrobenzene6940-53-0

Elsewhere

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