2-(3,4-dichlorophenyl)propan-1-ol

• ChemBase ID: 247131
• Molecular Formular: C9H10Cl2O
• Molecular Mass: 205.0811
• Monoisotopic Mass: 204.0108703
• SMILES: c1(cc(ccc1Cl)C(CO)C)Cl
• Canonical SMILES: OCC(c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C9H10Cl2O/c1-6(5-12)7-2-3-8(10)9(11)4-7/h2-4,6,12H,5H2,1H3
• InChIKey: DARPFNFCRVPCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)propan-1-ol
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)propan-1-ol
• Synonyms: 2-(3,4-dichlorophenyl)propan-1-ol

Database IDs

• MDL Number: MFCD21775292
• PubChem SID: 164303041
• PubChem CID: 66439138

CALCULATED PROPERTIES

• Acid pKa: 15.361052
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0676193
• LogD (pH = 7.4): 3.0676193
• Log P: 3.0676193
• Molar Refractivity: 51.7101 cm^3
• Polarizability: 20.1799 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.038

Product Information

• Purity: 95%