3-amino-3-(3-chlorophenyl)propan-1-ol

• ChemBase ID: 293635
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: OCCC(N)c1cccc(Cl)c1
• Canonical SMILES: OCCC(c1cccc(c1)Cl)N
• InChI: InChI=1S/C9H12ClNO/c10-8-3-1-2-7(6-8)9(11)4-5-12/h1-3,6,9,12H,4-5,11H2
• InChIKey: YQMOQQKIRFWPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3-chlorophenyl)propan-1-ol
• IUPAC Traditional name: 3-amino-3-(3-chlorophenyl)propan-1-ol
• Synonyms: 3-AMino-3-(3-chloro-phenyl)-propan-1-ol; 3-Amino-3-(3-chlorophenyl)-propan-1-ol

Database IDs

• CAS Number: 68208-25-3
• PubChem SID: 180679166
• PubChem CID: 5238060

CALCULATED PROPERTIES

• Acid pKa: 15.912956
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8284394
• LogD (pH = 7.4): -0.7204025
• Log P: 1.1326838
• Molar Refractivity: 50.1641 cm^3
• Polarizability: 19.85573 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%