(2S)-1-(4-fluorophenoxy)propan-2-ol

• ChemBase ID: 151278
• Molecular Formular: C9H11FO2
• Molecular Mass: 170.1808432
• Monoisotopic Mass: 170.07430781
• SMILES: C[C@@H](COc1ccc(cc1)F)O
• Canonical SMILES: C[C@@H](COc1ccc(cc1)F)O
• InChI: InChI=1S/C9H11FO2/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5,7,11H,6H2,1H3/t7-/m0/s1
• InChIKey: RIFIEDWKCIVRQN-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(4-fluorophenoxy)propan-2-ol
• IUPAC Traditional name: (2S)-1-(4-fluorophenoxy)propan-2-ol
• Synonyms: (S)-(+)-1-(4-Fluorophenoxy)-2-propanol; (S)-(+)-1-(4-氟苯氧基)-2-丙醇

Database IDs

• CAS Number: 206125-75-9
• MDL Number: MFCD03093949
• PubChem SID: 24878192; 162245434
• PubChem CID: 16216996

CALCULATED PROPERTIES

• Acid pKa: 14.8345995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6847495
• LogD (pH = 7.4): 1.6847495
• Log P: 1.6847495
• Molar Refractivity: 43.4487 cm^3
• Polarizability: 16.838783 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Optical Rotation: [α]20/D +28°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: FC6H4OCH2CH(OH)CH3

DETAILS

Sigma Aldrich - 537098

Packaging
5 g in glass bottle
Legal Information
Manufactured under license by Shasun Chemicals and Drugs Limited, using Jacobsen HKR technology.