2-amino-1-(4-chlorophenyl)propan-1-ol

• ChemBase ID: 796555
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: C(C(C)N)(O)c1ccc(cc1)Cl
• Canonical SMILES: OC(c1ccc(cc1)Cl)C(N)C
• InChI: InChI=1S/C9H12ClNO/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-6,9,12H,11H2,1H3
• InChIKey: LTOCGMHUCZEAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-chlorophenyl)propan-1-ol
• IUPAC Traditional name: 2-amino-1-(4-chlorophenyl)propan-1-ol
• Synonyms: 2-AMino-1-(4-chlorophenyl)propan-1-ol

Database IDs

• CAS Number: 57908-21-1

CALCULATED PROPERTIES

• Acid pKa: 13.856817
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4837246
• LogD (pH = 7.4): -0.44131804
• Log P: 1.489299
• Molar Refractivity: 49.7175 cm^3
• Polarizability: 19.853144 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%