4-(aminomethyl)benzoic acid

• ChemBase ID: 68844
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(c1ccc(cc1)CN)O
• Canonical SMILES: NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)
• InChIKey: QCTBMLYLENLHLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)benzoic acid
• IUPAC Traditional name: pamba
• Synonyms: 4-(Aminomethyl)benzoic acid; 4-(Aminomethyl)benzoic acid; alpha-Amino-p-toluic acid; 4-(氨甲基)苯甲酸; 4-(氨基甲基)苯甲酸

Database IDs

• CAS Number: 56-91-7
• EC Number: 200-297-9
• MDL Number: MFCD00010203
• Beilstein Number: 1100606
• PubChem SID: 24846170; 162034574; 24857129
• PubChem CID: 65526

CALCULATED PROPERTIES

• Acid pKa: 3.8712466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5141164
• LogD (pH = 7.4): -1.5088824
• Log P: -1.5072031
• Molar Refractivity: 41.7876 cm^3
• Polarizability: 16.016163 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥300 °C(lit.); ca 290°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (calc. based on dry substance, NT); 95+%; 97%
• Grade: purum
• Impurities: ~4% water
• Linear Formula: H2NCH2C6H4CO2H

DETAILS

Sigma Aldrich - 283746

Packaging
25, 100 g in poly bottle
5 g in glass bottle