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

• ChemBase ID: 244958
• Molecular Formular: C9H11ClO
• Molecular Mass: 170.63604
• Monoisotopic Mass: 170.04984265
• SMILES: c1(cc(Cl)ccc1)C(CO)C
• Canonical SMILES: OCC(c1cccc(c1)Cl)C
• InChI: InChI=1S/C9H11ClO/c1-7(6-11)8-3-2-4-9(10)5-8/h2-5,7,11H,6H2,1H3
• InChIKey: RMWJEAVTPAPDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)propan-1-ol
• IUPAC Traditional name: 2-(3-chlorophenyl)propan-1-ol
• Synonyms: 2-(3-chlorophenyl)propan-1-ol

Database IDs

• MDL Number: MFCD18908990
• PubChem SID: 164300868
• PubChem CID: 64326493

CALCULATED PROPERTIES

• Acid pKa: 15.364057
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4635746
• LogD (pH = 7.4): 2.4635746
• Log P: 2.4635746
• Molar Refractivity: 46.9053 cm^3
• Polarizability: 18.252544 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.445

Product Information

• Purity: 95%