2-(difluoromethyl)-1,3,5-trifluorobenzene

• ChemBase ID: 54683
• Molecular Formular: C7H3F5
• Molecular Mass: 182.090736
• Monoisotopic Mass: 182.0154912
• SMILES: c1(c(c(cc(c1)F)F)C(F)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1)F)C(F)F
• InChI: InChI=1S/C7H3F5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,7H
• InChIKey: UTBTXMURKRFVAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethyl)-1,3,5-trifluorobenzene
• IUPAC Traditional name: 2-(difluoromethyl)-1,3,5-trifluorobenzene
• Synonyms: 2-(Difluoromethyl)-1,3,5-trifluorobenzene; alpha,alpha,2,4,6-Pentafluorotoluene; 2-(Difluoromethyl)-1,3,5-trifluorobenzene; 2,4,6-Trifluorobenzal fluoride

Database IDs

• CAS Number: 1214338-85-8
• MDL Number: MFCD14698643
• PubChem SID: 162059446
• PubChem CID: 18344247

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7904396
• LogD (pH = 7.4): 2.7904396
• Log P: 2.7904396
• Molar Refractivity: 31.7912 cm^3
• Polarizability: 11.3548355 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-118°C

Safety Information

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

Product Information

• Purity: 95%