7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl chloride

• ChemBase ID: 97504
• Molecular Formular: C7Cl2F12O
• Molecular Mass: 398.9611384
• Monoisotopic Mass: 397.91345862
• SMILES: FC(C(C(C(C(C(C(=O)Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)Cl
• Canonical SMILES: ClC(=O)C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7Cl2F12O/c8-1(22)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(9,20)21
• InChIKey: UXMNQDVITLEYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl chloride
• IUPAC Traditional name: 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl chloride
• Synonyms: 7-Chloroperfluoroheptanoyl chloride

Database IDs

• CAS Number: 662-62-4
• MDL Number: MFCD00153752
• PubChem SID: 162084111
• PubChem CID: 2782479

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1522126
• LogD (pH = 7.4): 5.1522126
• Log P: 5.1522126
• Molar Refractivity: 45.6872 cm^3
• Polarizability: 17.886381 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 141-142°C
• Refractive Index: 1.328

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory