1-chloro-3-fluoropropan-2-ol

• ChemBase ID: 94483
• Molecular Formular: C3H6ClFO
• Molecular Mass: 112.5305432
• Monoisotopic Mass: 112.00912071
• SMILES: OC(CCl)CF
• Canonical SMILES: FCC(CCl)O
• InChI: InChI=1S/C3H6ClFO/c4-1-3(6)2-5/h3,6H,1-2H2
• InChIKey: ZNKJYZHZWALQNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-fluoropropan-2-ol
• IUPAC Traditional name: 2-propanol, 1-chloro-3-fluoro-
• Synonyms: 1-Chloro-3-fluoroisopropanol; 1-Chloro-3-fluoro-2-propanol; 1-Chloro-3-fluoroisopropanol 96%; 1-氯-3-氟-2-丙醇

Database IDs

• CAS Number: 453-11-2
• EC Number: 000-000-0
• MDL Number: MFCD00045284
• Beilstein Number: 1732501
• PubChem SID: 162081137
• PubChem CID: 92107

CALCULATED PROPERTIES

• Acid pKa: 13.299478
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4066696
• LogD (pH = 7.4): 0.40666905
• Log P: 0.40666962
• Molar Refractivity: 21.875 cm^3
• Polarizability: 8.640806 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 153-156°C; 153-156°C
• Density: 1.3; 1.300
• Refractive Index: 1.4280; 1.438

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• UN Number: UN1992
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-20/21/22
• Safety Statements: 9-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06
• GHS Hazard statements: H331-H302-H312-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P302+P352-P405-P501A

Product Information

• Purity: 95%