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

• ChemBase ID: 280515
• Molecular Formular: C8H7Cl3O
• Molecular Mass: 225.49958
• Monoisotopic Mass: 223.95624788
• SMILES: c1(c(cc(cc1)Cl)Cl)[C@H](O)CCl
• Canonical SMILES: ClC[C@H](c1ccc(cc1Cl)Cl)O
• InChI: InChI=1S/C8H7Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,8,12H,4H2/t8-/m1/s1
• InChIKey: XHEPANNURIQWRM-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 126534-31-4
• MDL Number: MFCD07776655
• PubChem SID: 180666046
• PubChem CID: 5324672

CALCULATED PROPERTIES

• Acid pKa: 13.376729
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1382422
• LogD (pH = 7.4): 3.1382418
• Log P: 3.1382422
• Molar Refractivity: 51.497 cm^3
• Polarizability: 20.293396 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.902

Product Information

• Purity: 95%