2-(aminomethyl)-4-chlorophenol

• ChemBase ID: 811373
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: c1(c(cc(cc1)Cl)CN)O
• Canonical SMILES: NCc1cc(Cl)ccc1O
• InChI: InChI=1S/C7H8ClNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H,4,9H2
• InChIKey: PTZMBOCHADEFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-4-chlorophenol
• IUPAC Traditional name: 2-(aminomethyl)-4-chlorophenol
• Synonyms: 2-(AMINOMETHYL)-4-CHLOROPHENOL

Database IDs

• CAS Number: 3970-05-6

CALCULATED PROPERTIES

• Acid pKa: 7.7680454
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3995876
• LogD (pH = 7.4): -0.02182091
• Log P: 0.44771892
• Molar Refractivity: 41.3171 cm^3
• Polarizability: 16.159048 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%