(1S)-1-(4-tert-butylphenyl)-2-chloroethan-1-ol

• ChemBase ID: 280540
• Molecular Formular: C12H17ClO
• Molecular Mass: 212.71578
• Monoisotopic Mass: 212.09679284
• SMILES: C(c1ccc(cc1)[C@H](O)CCl)(C)(C)C
• Canonical SMILES: ClC[C@H](c1ccc(cc1)C(C)(C)C)O
• InChI: InChI=1S/C12H17ClO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7,11,14H,8H2,1-3H3/t11-/m1/s1
• InChIKey: VWLIAPTVFUEUKK-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-tert-butylphenyl)-2-chloroethan-1-ol
• IUPAC Traditional name: (1S)-1-(4-tert-butylphenyl)-2-chloroethanol
• Synonyms: (1S)-1-(4-tert-butylphenyl)-2-chloroethanol

Database IDs

• MDL Number: MFCD09863595
• PubChem SID: 180666071
• PubChem CID: 25324214

CALCULATED PROPERTIES

• Acid pKa: 13.653302
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4752092
• LogD (pH = 7.4): 3.475209
• Log P: 3.4752092
• Molar Refractivity: 60.5533 cm^3
• Polarizability: 23.724972 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.302

Product Information

• Purity: 95%