2-chloro-2,2-difluoroacetamide

• ChemBase ID: 94391
• Molecular Formular: C2H2ClF2NO
• Molecular Mass: 129.4931864
• Monoisotopic Mass: 128.97929781
• SMILES: FC(Cl)(F)C(=O)N
• Canonical SMILES: NC(=O)C(Cl)(F)F
• InChI: InChI=1S/C2H2ClF2NO/c3-2(4,5)1(6)7/h(H2,6,7)
• InChIKey: PSAKKOKLSDIKEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2,2-difluoroacetamide
• IUPAC Traditional name: 2-chloro-2,2-difluoroacetamide
• Synonyms: CHLORODIFLUOROACETAMIDE; Chlorodifluoroacetamide 99%; 2-Chloro-2,2-difluoroacetamide; 2-氯-2,2-二氟乙酰胺

Database IDs

• CAS Number: 354-28-9
• EC Number: 206-555-7
• MDL Number: MFCD00039775
• Beilstein Number: 1753808
• PubChem SID: 162081045
• PubChem CID: 67715

CALCULATED PROPERTIES

• Acid pKa: 6.147978
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.37464067
• LogD (pH = 7.4): 0.57478756
• Log P: 0.3087269
• Molar Refractivity: 20.3109 cm^3
• Polarizability: 7.6045504 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78°C; 79-81 °C(lit.); 79-84°C
• Boiling Point: 93°C/18mm

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: ClCF2CONH2