(1S)-2-chloro-1-(2,3,4,5-tetramethylphenyl)ethan-1-ol

• ChemBase ID: 280577
• Molecular Formular: C12H17ClO
• Molecular Mass: 212.71578
• Monoisotopic Mass: 212.09679284
• SMILES: c1(c(c(c(c(c1)C)C)C)C)[C@H](O)CCl
• Canonical SMILES: ClC[C@H](c1cc(C)c(c(c1C)C)C)O
• InChI: InChI=1S/C12H17ClO/c1-7-5-11(12(14)6-13)10(4)9(3)8(7)2/h5,12,14H,6H2,1-4H3/t12-/m1/s1
• InChIKey: TVFUAAILOWRZCV-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-chloro-1-(2,3,4,5-tetramethylphenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-2-chloro-1-(2,3,4,5-tetramethylphenyl)ethanol
• Synonyms: (1S)-2-chloro-1-(2,3,4,5-tetramethylphenyl)ethanol

Database IDs

• MDL Number: MFCD09863632
• PubChem SID: 180666108
• PubChem CID: 25324274

CALCULATED PROPERTIES

• Acid pKa: 13.722047
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9838386
• LogD (pH = 7.4): 3.9838383
• Log P: 3.9838386
• Molar Refractivity: 62.0522 cm^3
• Polarizability: 23.494802 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.322

Product Information

• Purity: 95%