pentafluoropropanoyl chloride

• ChemBase ID: 9707
• Molecular Formular: C3ClF5O
• Molecular Mass: 182.476516
• Monoisotopic Mass: 181.9557834
• SMILES: C(C(C(=O)Cl)(F)F)(F)(F)F
• Canonical SMILES: ClC(=O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C3ClF5O/c4-1(10)2(5,6)3(7,8)9
• InChIKey: SHMNLEQWIMKCQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluoropropanoyl chloride
• IUPAC Traditional name: pentafluoropropanoyl chloride
• Synonyms: Pentafluoropropionyl chloride

Database IDs

• CAS Number: 422-59-3
• MDL Number: MFCD00039308
• PubChem SID: 160973014
• PubChem CID: 67911

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1429553
• LogD (pH = 7.4): 2.1429553
• Log P: 2.1429553
• Molar Refractivity: 22.1804 cm^3
• Polarizability: 8.456307 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 7-9°C

Safety Information

• Storage Warning: GAS, TOXIC, CORROSIVE
• TSCA Listed: true

Product Information

• Purity: 97%