4-(aminomethyl)phenol

• ChemBase ID: 10446
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: c1c(ccc(c1)CN)O
• Canonical SMILES: NCc1ccc(cc1)O
• InChI: InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2
• InChIKey: RQJDUEKERVZLLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)phenol
• IUPAC Traditional name: 4-(aminomethyl)phenol
• Synonyms: 4-(Aminomethyl)phenol; 4-Hydroxybenzenemethanamine; [(4-Hydroxyphenyl)methyl]amine; NSC 125720; p-Hydroxybenzenemethanamine; p-Hydroxybenzylamine; 4-Hydroxybenzylamine; (4-Hydroxyphenyl)methylamine; 4-(Aminomethyl)phenol; 4-Hydroxybenzylamine; 4-(aminomethyl)phenol hydrobromide; (AMinoMethyl)phenol

Database IDs

• CAS Number: 90430-14-1; 696-60-6
• MDL Number: MFCD02258769; MFCD00870499
• PubChem SID: 160973753
• PubChem CID: 97472

CALCULATED PROPERTIES

• Acid pKa: 9.084825
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1862464
• LogD (pH = 7.4): -1.2048606
• Log P: 0.08014379
• Molar Refractivity: 36.5123 cm^3
• Polarizability: 14.301436 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Light Green Solid
• Melting Point: 116-118°C
• Partition Coefficient: 0.854

Safety Information

• Storage Warning: Corrosive/Store under Argon; IRRITANT, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%
• Salt Data: HBr