1-chloro-3,3,3-trifluoroprop-1-ene

• ChemBase ID: 93276
• Molecular Formular: C3H2ClF3
• Molecular Mass: 130.4961896
• Monoisotopic Mass: 129.9797124
• SMILES: Cl/C=C/C(F)(F)F
• Canonical SMILES: Cl/C=C/C(F)(F)F
• InChI: InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H
• InChIKey: LDTMPQQAWUMPKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3,3,3-trifluoroprop-1-ene
• IUPAC Traditional name: 1-chloro-3,3,3-trifluoroprop-1-ene
• Synonyms: 1-Chloro-3,3,3-trifluoroprop-1-ene; trans-1-Chloro-3,3,3-trifluoroprop-1-ene; (1E)-1-Chloro-3,3,3-trifluoroprop-1-ene

Database IDs

• CAS Number: 2730-43-0; 102687-65-0
• MDL Number: MFCD03092985
• PubChem SID: 162079961
• PubChem CID: 5709018

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1750686
• LogD (pH = 7.4): 2.1750686
• Log P: 2.1750686
• Molar Refractivity: 21.3834 cm^3
• Polarizability: 7.6535316 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 21°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC0570

Mixture of E/Z isomers, Cylinder -1/4" NPTM connection

Apollo Scientific Ltd - PC51058

Cylinder - 1/4" NPTM connection