2-chloro-1-(3,4-dichlorophenyl)ethan-1-ol

• ChemBase ID: 800957
• Molecular Formular: C8H7Cl3O
• Molecular Mass: 225.49958
• Monoisotopic Mass: 223.95624788
• SMILES: C(CCl)(O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: ClCC(c1ccc(c(c1)Cl)Cl)O
• InChI: InChI=1S/C8H7Cl3O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,12H,4H2
• InChIKey: LKALNWLBXMXTJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3,4-dichlorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-chloro-1-(3,4-dichlorophenyl)ethanol
• Synonyms: 2-Chloro-1-(3,4-dichloro-phenyl)-ethanol

Database IDs

• CAS Number: 53065-95-5

CALCULATED PROPERTIES

• Acid pKa: 13.519579
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1382422
• LogD (pH = 7.4): 3.138242
• Log P: 3.1382422
• Molar Refractivity: 51.497 cm^3
• Polarizability: 20.314775 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%