(1S)-2-chloro-1-(4-hexylphenyl)ethan-1-ol

• ChemBase ID: 280538
• Molecular Formular: C14H21ClO
• Molecular Mass: 240.76894
• Monoisotopic Mass: 240.12809297
• SMILES: c1(ccc(cc1)CCCCCC)[C@H](O)CCl
• Canonical SMILES: CCCCCCc1ccc(cc1)[C@@H](CCl)O
• InChI: InChI=1S/C14H21ClO/c1-2-3-4-5-6-12-7-9-13(10-8-12)14(16)11-15/h7-10,14,16H,2-6,11H2,1H3/t14-/m1/s1
• InChIKey: YBWIUWOBYKTCGE-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863593
• PubChem SID: 180666069
• PubChem CID: 25324210

CALCULATED PROPERTIES

• Acid pKa: 13.659744
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6664176
• LogD (pH = 7.4): 4.6664176
• Log P: 4.6664176
• Molar Refractivity: 69.9336 cm^3
• Polarizability: 27.412262 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.62

Product Information

• Purity: 95%