(1S)-2-chloro-1-(2,4,5-trimethylphenyl)ethan-1-ol

• ChemBase ID: 280543
• Molecular Formular: C11H15ClO
• Molecular Mass: 198.6892
• Monoisotopic Mass: 198.08114278
• SMILES: c1(cc(c(cc1C)C)C)[C@H](O)CCl
• Canonical SMILES: ClC[C@H](c1cc(C)c(cc1C)C)O
• InChI: InChI=1S/C11H15ClO/c1-7-4-9(3)10(5-8(7)2)11(13)6-12/h4-5,11,13H,6H2,1-3H3/t11-/m1/s1
• InChIKey: MMFBECABNPXRGF-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-chloro-1-(2,4,5-trimethylphenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-2-chloro-1-(2,4,5-trimethylphenyl)ethanol
• Synonyms: (1S)-2-chloro-1-(2,4,5-trimethylphenyl)ethanol

Database IDs

• MDL Number: MFCD09863598
• PubChem SID: 180666074
• PubChem CID: 25324219

CALCULATED PROPERTIES

• Acid pKa: 13.698746
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.470417
• LogD (pH = 7.4): 3.470417
• Log P: 3.470417
• Molar Refractivity: 57.011 cm^3
• Polarizability: 21.731 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.873

Product Information

• Purity: 95%