1-chloro-3-phenylpropan-2-ol

• ChemBase ID: 253755
• Molecular Formular: C9H11ClO
• Molecular Mass: 170.63604
• Monoisotopic Mass: 170.04984265
• SMILES: C(c1ccccc1)C(O)CCl
• Canonical SMILES: ClCC(Cc1ccccc1)O
• InChI: InChI=1S/C9H11ClO/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2
• InChIKey: VBZRCYGKCAOPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-phenylpropan-2-ol
• IUPAC Traditional name: 1-chloro-3-phenylpropan-2-ol
• Synonyms: 1-chloro-3-phenylpropan-2-ol

Database IDs

• CAS Number: 5396-65-6
• MDL Number: MFCD00093259
• PubChem SID: 164309665
• PubChem CID: 220867

CALCULATED PROPERTIES

• Acid pKa: 14.260057
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2188141
• LogD (pH = 7.4): 2.2188141
• Log P: 2.2188141
• Molar Refractivity: 46.6424 cm^3
• Polarizability: 18.20863 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.705

Product Information

• Purity: 95%