1-(3,5-difluorophenyl)propan-1-ol

• ChemBase ID: 99156
• Molecular Formular: C9H10F2O
• Molecular Mass: 172.1719064
• Monoisotopic Mass: 172.06997138
• SMILES: Fc1cc(cc(c1)C(O)CC)F
• Canonical SMILES: CCC(c1cc(F)cc(c1)F)O
• InChI: InChI=1S/C9H10F2O/c1-2-9(12)6-3-7(10)5-8(11)4-6/h3-5,9,12H,2H2,1H3
• InChIKey: MLPFKMZEVVEIPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluorophenyl)propan-1-ol
• IUPAC Traditional name: 1-(3,5-difluorophenyl)propan-1-ol
• Synonyms: 1-(3,5-Difluorophenyl)propan-1-ol; 3,5-Difluoro-alpha-ethylbenzyl alcohol; 1-(3,5-Difluorophenyl)propanol; 1-(3,5-二氟苯基)丙醇

Database IDs

• CAS Number: 878571-98-3; 575433-45-3
• MDL Number: MFCD06797344
• PubChem SID: 162085448
• PubChem CID: 10307894

CALCULATED PROPERTIES

• Acid pKa: 14.242444
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4303973
• LogD (pH = 7.4): 2.4303973
• Log P: 2.4303973
• Molar Refractivity: 42.2495 cm^3
• Polarizability: 15.869718 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%