2-(aminomethyl)benzoic acid hydrochloride

• ChemBase ID: 24806
• Molecular Formular: C8H10ClNO2
• Molecular Mass: 187.6235
• Monoisotopic Mass: 187.04000625
• SMILES: c1ccc(c(c1)C(=O)O)CN.Cl
• Canonical SMILES: NCc1ccccc1C(=O)O.Cl
• InChI: InChI=1S/C8H9NO2.ClH/c9-5-6-3-1-2-4-7(6)8(10)11;/h1-4H,5,9H2,(H,10,11);1H
• InChIKey: HWHUNDJAGYQZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)benzoic acid hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)benzoic acid hydrochloride
• Synonyms: 2-(Aminomethyl)benzoic acid hydrochloride; 2-(Aminomethyl)benzoic acid hydrochloride

Database IDs

• CAS Number: 10017-39-7
• MDL Number: MFCD09028989
• PubChem SID: 160988113
• PubChem CID: 45263715

CALCULATED PROPERTIES

• Acid pKa: 3.4882264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5093423
• LogD (pH = 7.4): -1.5095484
• Log P: -1.5070611
• Molar Refractivity: 41.7876 cm^3
• Polarizability: 16.016525 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-225 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-50
• Safety Statements: 26-36/39-61
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H10ClNO2

DETAILS

Sigma Aldrich - 736996

Packaging
250 mg in glass bottle