3-(aminomethyl)phenol

• ChemBase ID: 12207
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: c1(cc(ccc1)CN)O
• Canonical SMILES: NCc1cccc(c1)O
• InChI: InChI=1S/C7H9NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H,5,8H2
• InChIKey: JNZYADHPGVZMQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)phenol
• IUPAC Traditional name: 3-(aminomethyl)phenol
• Synonyms: 3-(Aminomethyl)phenol; 3-Hydroxybenzylamine; 3-(Aminomethyl)phenol; 3-Hydroxybenzylamine; (3-Hydroxyphenyl)methylamine

Database IDs

• CAS Number: 73604-31-6
• MDL Number: MFCD00798977
• PubChem SID: 160975514
• PubChem CID: 735894

CALCULATED PROPERTIES

• Acid pKa: 9.709042
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1315377
• LogD (pH = 7.4): -0.89077336
• Log P: 0.2718738
• Molar Refractivity: 36.5123 cm^3
• Polarizability: 14.301469 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C; 165-168°C; 170-173°C
• Hydrophobicity(logP): 0.427

Safety Information

• Storage Warning: Air Sensitive; Irritant/Store under Argon
• 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: false; 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: 95%; 97%