2-(4-fluorophenyl)ethan-1-ol

• ChemBase ID: 3325
• Molecular Formular: C8H9FO
• Molecular Mass: 140.1548632
• Monoisotopic Mass: 140.06374313
• SMILES: OCCc1ccc(F)cc1
• Canonical SMILES: OCCc1ccc(cc1)F
• InChI: InChI=1S/C8H9FO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2
• InChIKey: MWUVGXCUHWKQJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: 4-fluorophenethyl alcohol
• Synonyms: 4-Fluorophenethyl Alcohol; 1-Fluoro-4-(2-hydroxyethyl)benzene; 4-Fluorophenethyl alcohol; 2-(4-Fluorophenyl)ethanol; 2-(4-fluorophenyl)ethan-1-ol; 2-(4-Fluorophenyl)ethanol; 4-Fluorophenethyl alcohol; 2-(4-Fluorophenyl)ethan-1-ol; 4-Fluorophenethyl alcohol 97%; 4-氟苯乙醇; 2-(4-氟苯基)乙醇; 对氟苯乙醇

Database IDs

• CAS Number: 7589-27-7
• EC Number: 231-499-5
• MDL Number: MFCD00002898
• Beilstein Number: 2354310
• PubChem SID: 46505077; 160966766; 24849410; 24870833
• PubChem CID: 82068

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.887388
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6372592
• LogD (pH = 7.4): 1.6372592
• Log P: 1.6372592
• Molar Refractivity: 37.8453 cm^3
• Polarizability: 14.2177725 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.62
• LOG S: -1.66
• Solubility (Water): 3.10e+00 g/l

PROPERTIES

Physical Property

• Boiling Point: 110°C/20mm; 110-117°C/20mm; 118°C/20mm
• Flash Point: 104°C; 104°C(219°F); 186.8 °F; 86 °C
• Density: 1.121; 1.121 g/mL at 25 °C(lit.)
• Refractive Index: 1.5065; 1.507; 1.509; n20/D 1.506; n20/D 1.507(lit.)
• Hydrophobicity(logP): 1.476

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97.0% (HPLC); 95%; 97%
• Grade: purum
• Linear Formula: FC6H4CH2CH2OH

DETAILS

DrugBank - DB03669

Drug information: experimental

Sigma Aldrich - 154172

Packaging
5, 10, 50 g in glass bottle