1,3-dichloro-1-fluoroprop-1-ene

• ChemBase ID: 98872
• Molecular Formular: C3H3Cl2F
• Molecular Mass: 128.9603232
• Monoisotopic Mass: 127.95958368
• SMILES: Cl/C(=C/CCl)/F
• Canonical SMILES: ClC/C=C(/Cl)\F
• InChI: InChI=1S/C3H3Cl2F/c4-2-1-3(5)6/h1H,2H2
• InChIKey: YCYPXGHNVSBFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-1-fluoroprop-1-ene
• IUPAC Traditional name: 1,3-dichloro-1-fluoroprop-1-ene
• Synonyms: 1241zb; 1,3-Dichloro-1-fluoroprop-1-ene

Database IDs

• CAS Number: 2730-44-1
• PubChem SID: 162085215
• PubChem CID: 45933722

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0340037
• LogD (pH = 7.4): 2.0340037
• Log P: 2.0340037
• Molar Refractivity: 36.2396 cm^3
• Polarizability: 9.64328 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Harmful

DETAILS

Apollo Scientific Ltd - PC6255

Mixture of cis/trans isomers