[3-(aminomethyl)-5-methoxyphenyl]methanol

• ChemBase ID: 294984
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: COc1cc(cc(c1)CO)CN
• Canonical SMILES: COc1cc(CN)cc(c1)CO
• InChI: InChI=1S/C9H13NO2/c1-12-9-3-7(5-10)2-8(4-9)6-11/h2-4,11H,5-6,10H2,1H3
• InChIKey: QHFRYXZVWFXELF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(aminomethyl)-5-methoxyphenyl]methanol
• IUPAC Traditional name: [3-(aminomethyl)-5-methoxyphenyl]methanol
• Synonyms: 3,5-Dimethoxybenzylamine

Database IDs

• CAS Number: 34967-24-3
• MDL Number: MFCD00052813
• PubChem SID: 180680515
• PubChem CID: 73994966

CALCULATED PROPERTIES

• Acid pKa: 14.911297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8015404
• LogD (pH = 7.4): -1.7746457
• Log P: 0.17399321
• Molar Refractivity: 47.8105 cm^3
• Polarizability: 18.661983 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37°C
• Boiling Point: 94-96°C
• Flash Point: 113°C(235°F)
• Density: 1.106
• Refractive Index: 1.542

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%