3-(Aminomethyl)benzoic acid hydrochloride

C8H10ClNO2CAS 876-03-9187.62 g/mol

Open in Covalent MOL file
HClH2NOOH
Carboxylic acidPrimary amine

Properties

Molecular formula
C8H10ClNO2
Molar mass
187.62 g/mol
Exact mass
187.0400 Da
Melting point
250–251 °C
logP
1.27Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 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
876-03-9
SMILES
Cl.NCc1cccc(C(=O)O)c1
InChIKey
SJCCOASSOPUHEN-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4H,5,9H2,(H,10,11);1H

Weigh it out

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

Names and synonyms

3 names
  • Benzoic acid, 3-(aminomethyl)-, hydrochloride (1:1)
  • m-Toluic acid, α-amino-, hydrochloride
  • Benzoic acid, 3-(aminomethyl)-, hydrochloride

Work with 3-(Aminomethyl)benzoic 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-Aminomethylbenzoic acid2393-20-6Free base

Similar compounds

3-(Hydroxymethyl)-benzoic acid28286-79-561 % similar 3-Aminobenzoic acid hydrochloride15151-51-659 % similar 3-(Chloromethyl)benzoic acid31719-77-459 % similar 3-(Bromomethyl)benzoic acid6515-58-859 % similar Methyl 3-(aminomethyl)benzoate hydrochloride17841-68-859 % similar 4-(Aminomethyl)benzoic acid56-91-757 % similar Isophthalic acid121-91-556 % similar 3-Aminobenzoic acid99-05-851 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(Chloromethyl)-3,4-dimethoxypyridine169905-10-6 4-Chloro-2,5-dimethoxyaniline6358-64-1 3'-Amino-2'-hydroxyacetophenone hydrochloride90005-55-3 5-Chloro-2,4-dimethoxyaniline97-50-7

Elsewhere

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