3-(aminomethyl)benzoic acid hydrochloride

• ChemBase ID: 68980
• Molecular Formular: C8H10ClNO2
• Molecular Mass: 187.6235
• Monoisotopic Mass: 187.04000625
• SMILES: C(=O)(c1cc(ccc1)CN)O.Cl
• Canonical SMILES: NCc1cccc(c1)C(=O)O.Cl
• 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
• InChIKey: SJCCOASSOPUHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)benzoic acid hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)benzoic acid hydrochloride
• Synonyms: 3-(aminomethyl)benzoic acid hydrochloride; 3-(Aminomethyl)benzoic acid hydrochloride; 3-Carboxybenzylamine hydrochloride; 3-(Aminomethyl)benzoic acid hydrochloride 95%; 3-Aminomethylbenzoic acid hydrochloride; 3-(氨甲基)苯甲酸 盐酸盐

Database IDs

• CAS Number: 2393-20-6; 876-03-9
• MDL Number: MFCD03791117
• Beilstein Number: 3697656
• PubChem SID: 162034710; 24889809
• PubChem CID: 16218772

CALCULATED PROPERTIES

• Acid pKa: 3.7780583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5125277
• LogD (pH = 7.4): -1.509038
• Log P: -1.5072261
• Molar Refractivity: 41.7876 cm^3
• Polarizability: 16.016212 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -1.433

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC); 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H9NO2 · HCl

DETAILS

Sigma Aldrich - 93161

Packaging
1 g in poly tube