1-(3-fluorophenyl)propan-1-ol

• ChemBase ID: 99157
• Molecular Formular: C9H11FO
• Molecular Mass: 154.1814432
• Monoisotopic Mass: 154.07939319
• SMILES: Fc1cccc(c1)C(O)CC
• Canonical SMILES: CCC(c1cccc(c1)F)O
• InChI: InChI=1S/C9H11FO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,9,11H,2H2,1H3
• InChIKey: UINJQZXICQEKRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)propan-1-ol
• IUPAC Traditional name: 1-(3-fluorophenyl)propan-1-ol
• Synonyms: 1-(3-Fluorophenyl)propan-1-ol; alpha-Ethyl-3-fluorobenzyl alcohol; 1-(3-Fluorophenyl)propanol; 1-(3-氟苯基)丙醇

Database IDs

• CAS Number: 701-38-2
• MDL Number: MFCD08062380
• PubChem SID: 162085449
• PubChem CID: 20642621

CALCULATED PROPERTIES

• Acid pKa: 14.368547
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2876954
• LogD (pH = 7.4): 2.2876954
• Log P: 2.2876954
• Molar Refractivity: 42.0331 cm^3
• Polarizability: 16.122997 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115°C/17mm
• Flash Point: 104°C
• Refractive Index: 1.5039

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%