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

• ChemBase ID: 280530
• Molecular Formular: C10H13ClO
• Molecular Mass: 184.66262
• Monoisotopic Mass: 184.06549272
• SMILES: c1(ccc(cc1)CC)[C@H](O)CCl
• Canonical SMILES: ClC[C@H](c1ccc(cc1)CC)O
• InChI: InChI=1S/C10H13ClO/c1-2-8-3-5-9(6-4-8)10(12)7-11/h3-6,10,12H,2,7H2,1H3/t10-/m1/s1
• InChIKey: JHWPYELOOGZUDV-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863586
• PubChem SID: 180666061
• PubChem CID: 25324200

CALCULATED PROPERTIES

• Acid pKa: 13.6609125
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.888143
• LogD (pH = 7.4): 2.8881428
• Log P: 2.888143
• Molar Refractivity: 51.5296 cm^3
• Polarizability: 20.043537 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.504

Product Information

• Purity: 95%