(2S)-1-chloro-3-(4-fluorophenoxy)propan-2-ol

• ChemBase ID: 151296
• Molecular Formular: C9H10ClFO2
• Molecular Mass: 204.6259032
• Monoisotopic Mass: 204.03533546
• SMILES: c1cc(ccc1OC[C@@H](CCl)O)F
• Canonical SMILES: ClC[C@H](COc1ccc(cc1)F)O
• InChI: InChI=1S/C9H10ClFO2/c10-5-8(12)6-13-9-3-1-7(11)2-4-9/h1-4,8,12H,5-6H2/t8-/m1/s1
• InChIKey: OSIKOYZBGUHWAB-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-chloro-3-(4-fluorophenoxy)propan-2-ol
• IUPAC Traditional name: (2S)-1-chloro-3-(4-fluorophenoxy)propan-2-ol
• Synonyms: (S)-(-)-1-Chloro-3-(4-fluorophenoxy)-2-propanol; (S)-(-)-1-氯-3-(4-氟苯氧基)-2-丙醇

Database IDs

• CAS Number: 352530-45-1
• MDL Number: MFCD03427039
• PubChem SID: 162245452; 24878194
• PubChem CID: 16216998

CALCULATED PROPERTIES

• Acid pKa: 13.5803585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9924314
• LogD (pH = 7.4): 1.992431
• Log P: 1.9924314
• Molar Refractivity: 48.0434 cm^3
• Polarizability: 18.734848 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 283-284 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.28 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.522(lit.)
• Optical Rotation: [α]20/D -0.25°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: FC6H4OCH2CH(OH)CH2Cl

DETAILS

Sigma Aldrich - 537128

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