(1S)-1-(3-fluoro-4-methylphenyl)propan-1-ol

• ChemBase ID: 245494
• Molecular Formular: C10H13FO
• Molecular Mass: 168.2080232
• Monoisotopic Mass: 168.09504326
• SMILES: c1(cc(ccc1C)[C@@H](O)CC)F
• Canonical SMILES: CC[C@@H](c1ccc(c(c1)F)C)O
• InChI: InChI=1S/C10H13FO/c1-3-10(12)8-5-4-7(2)9(11)6-8/h4-6,10,12H,3H2,1-2H3/t10-/m0/s1
• InChIKey: ZZCGKYXNTIQVJM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-fluoro-4-methylphenyl)propan-1-ol
• IUPAC Traditional name: (1S)-1-(3-fluoro-4-methylphenyl)propan-1-ol
• Synonyms: (1S)-1-(3-fluoro-4-methylphenyl)propan-1-ol

Database IDs

• MDL Number: MFCD15478518
• PubChem SID: 164301404
• PubChem CID: 71757725

CALCULATED PROPERTIES

• Acid pKa: 14.410495
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8011167
• LogD (pH = 7.4): 2.8011167
• Log P: 2.8011167
• Molar Refractivity: 47.0743 cm^3
• Polarizability: 17.885706 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.584

Product Information

• Purity: 95%