2-chloro-2,3,3-trifluorocyclobutane-1-carbonitrile

• ChemBase ID: 99753
• Molecular Formular: C5H3ClF3N
• Molecular Mass: 169.5322296
• Monoisotopic Mass: 168.99061144
• SMILES: N#CC1CC(C1(F)Cl)(F)F
• Canonical SMILES: N#CC1CC(C1(F)Cl)(F)F
• InChI: InChI=1S/C5H3ClF3N/c6-5(9)3(2-10)1-4(5,7)8/h3H,1H2
• InChIKey: UTOYDUSNBSGAKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2,3,3-trifluorocyclobutane-1-carbonitrile
• IUPAC Traditional name: 2-chloro-2,3,3-trifluorocyclobutane-1-carbonitrile
• Synonyms: 2-Chloro-3-cyano-1,1,2-trifluorocyclobutane; 2-Chloro-2,3,3-trifluorocyclobutane-1-carbonitrile 97+%; 1,1,2-TRIFLUORO-2-CHLORO-3-CYANO CYCLOBUTANE

Database IDs

• CAS Number: 1546-77-6
• PubChem SID: 162086003
• PubChem CID: 13508446

CALCULATED PROPERTIES

• Acid pKa: 12.808917
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6199343
• LogD (pH = 7.4): 1.6199328
• Log P: 1.6199344
• Molar Refractivity: 28.9401 cm^3
• Polarizability: 10.723191 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82°C/40mm
• Flash Point: 72°C
• Refractive Index: 1.4012

Safety Information

• Storage Warning: Harmful/Toxic

DETAILS

MP Biomedicals - 05225737

MP Biomedicals Rare Chemical collection