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

• ChemBase ID: 93310
• Molecular Formular: C8H9FO
• Molecular Mass: 140.1548632
• Monoisotopic Mass: 140.06374313
• SMILES: O[C@H](c1ccc(cc1)F)C
• Canonical SMILES: C[C@@H](c1ccc(cc1)F)O
• InChI: InChI=1S/C8H9FO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3/t6-/m0/s1
• InChIKey: PSDSORRYQPTKSV-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(4-fluorophenyl)ethanol
• Synonyms: (S)-1-(4-Fluorophenyl)ethanol 98%; (S)-1-(4′-Fluorophenyl)ethanol; (S)-4-Fluoro-α-methylbenzyl alcohol; S-1-(4′-氟苯基)-1-乙醇; (S)-1-(4-氟苯基)乙醇

Database IDs

• CAS Number: 101219-73-2
• MDL Number: MFCD03092998
• PubChem SID: 162079995
• PubChem CID: 852997

CALCULATED PROPERTIES

• Acid pKa: 14.763151
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.765173
• LogD (pH = 7.4): 1.765173
• Log P: 1.765173
• Molar Refractivity: 37.5091 cm^3
• Polarizability: 14.288199 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.111; 1.111 g/mL at 25 °C
• Refractive Index: 1.502; n20/D 1.502
• Optical Rotation: [α]20/D -49.0°, c = 1 in chloroform

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: FC6H4CH(CH3)OH

DETAILS

Sigma Aldrich - 685852

Packaging
1 g in glass bottle
250 mg in glass bottle