(1S)-1-(3-chloro-2-fluorophenyl)ethan-1-ol

• ChemBase ID: 244485
• Molecular Formular: C8H8ClFO
• Molecular Mass: 174.5999232
• Monoisotopic Mass: 174.02477078
• SMILES: c1(c(c(Cl)ccc1)F)[C@@H](O)C
• Canonical SMILES: C[C@@H](c1cccc(c1F)Cl)O
• InChI: InChI=1S/C8H8ClFO/c1-5(11)6-3-2-4-7(9)8(6)10/h2-5,11H,1H3/t5-/m0/s1
• InChIKey: QTHNHXVMPXXQSP-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-chloro-2-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(3-chloro-2-fluorophenyl)ethanol
• Synonyms: (1S)-1-(3-chloro-2-fluorophenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD20400842
• PubChem SID: 164300395
• PubChem CID: 64712910

CALCULATED PROPERTIES

• Acid pKa: 14.338248
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3692176
• LogD (pH = 7.4): 2.3692176
• Log P: 2.3692176
• Molar Refractivity: 42.3139 cm^3
• Polarizability: 16.241144 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.269

Product Information

• Purity: 95%