(1S)-1-(2,3,4-trichlorophenyl)ethan-1-ol

• ChemBase ID: 268611
• Molecular Formular: C8H7Cl3O
• Molecular Mass: 225.49958
• Monoisotopic Mass: 223.95624788
• SMILES: c1(c(ccc(c1Cl)Cl)[C@@H](O)C)Cl
• Canonical SMILES: C[C@@H](c1ccc(c(c1Cl)Cl)Cl)O
• InChI: InChI=1S/C8H7Cl3O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-4,12H,1H3/t4-/m0/s1
• InChIKey: YNNJNUFAFGNMQI-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2,3,4-trichlorophenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(2,3,4-trichlorophenyl)ethanol
• Synonyms: (1S)-1-(2,3,4-trichlorophenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD09863683
• PubChem SID: 164324521
• PubChem CID: 25324314

CALCULATED PROPERTIES

• Acid pKa: 14.468613
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4346051
• LogD (pH = 7.4): 3.4346051
• Log P: 3.4346051
• Molar Refractivity: 51.7071 cm^3
• Polarizability: 20.396908 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.312

Product Information

• Purity: 95%