3-amino-3-(2-chlorophenyl)propan-1-ol

• ChemBase ID: 800953
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: C(CC(c1c(cccc1)Cl)N)O
• Canonical SMILES: OCCC(c1ccccc1Cl)N
• InChI: InChI=1S/C9H12ClNO/c10-8-4-2-1-3-7(8)9(11)5-6-12/h1-4,9,12H,5-6,11H2
• InChIKey: MJTCBVJNSSTRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2-chlorophenyl)propan-1-ol
• IUPAC Traditional name: 3-amino-3-(2-chlorophenyl)propan-1-ol
• Synonyms: 3-Amino-3-(2-chloro-phenyl)-propan-1-ol

Database IDs

• CAS Number: 21464-51-7

CALCULATED PROPERTIES

• Acid pKa: 15.912883
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8000774
• LogD (pH = 7.4): -0.57274854
• Log P: 1.1326838
• Molar Refractivity: 50.1641 cm^3
• Polarizability: 19.860003 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%