2-chloro-1,1,1,3,4,4,4-heptafluorobutane

• ChemBase ID: 11877
• Molecular Formular: C4H2ClF7
• Molecular Mass: 218.5005024
• Monoisotopic Mass: 217.97332528
• SMILES: C(C(C(C(F)(F)F)F)Cl)(F)(F)F
• Canonical SMILES: FC(C(F)(F)F)C(C(F)(F)F)Cl
• InChI: InChI=1S/C4H2ClF7/c5-1(3(7,8)9)2(6)4(10,11)12/h1-2H
• InChIKey: YCBUFAWATXHLGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,1,1,3,4,4,4-heptafluorobutane
• IUPAC Traditional name: 2-chloro-1,1,1,3,4,4,4-heptafluorobutane
• Synonyms: 2-Chloro-1,1,1,3,4,4,4-heptafluorobutane

Database IDs

• CAS Number: 507453-83-0
• MDL Number: MFCD03094541
• PubChem SID: 160975184
• PubChem CID: 2778825

CALCULATED PROPERTIES

• Acid pKa: 17.774101
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0667312
• LogD (pH = 7.4): 3.0667312
• Log P: 3.0667312
• Molar Refractivity: 26.1531 cm^3
• Polarizability: 10.010384 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 53-55°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%