1,4-bis(difluoromethyl)benzene

• ChemBase ID: 93241
• Molecular Formular: C8H6F4
• Molecular Mass: 178.1268528
• Monoisotopic Mass: 178.04056307
• SMILES: FC(c1ccc(cc1)C(F)F)F
• Canonical SMILES: FC(c1ccc(cc1)C(F)F)F
• InChI: InChI=1S/C8H6F4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4,7-8H
• InChIKey: VWKMZVCSRVFUGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(difluoromethyl)benzene
• IUPAC Traditional name: 1,4-bis(difluoromethyl)benzene
• Synonyms: a,a,a',a'-Tetrafluoro-p-xylene; 1,4-Bis(difluoromethyl)benzene 99%; 1,4-Bis(difluoromethyl)benzene; 1,4-Bis(difluoroMethyl)benzene; 1,4-双(二氟甲基)苯

Database IDs

• CAS Number: 369-54-0
• MDL Number: MFCD01320708
• PubChem SID: 162079926
• PubChem CID: 2734031

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7514217
• LogD (pH = 7.4): 2.7514217
• Log P: 2.7514217
• Molar Refractivity: 36.226 cm^3
• Polarizability: 13.179509 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-84°C/30mm; 83-84°C/30mm
• Flash Point: 63°C; 63°C(145°F)
• Density: 1.312

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%

DETAILS

Apollo Scientific Ltd - PC0502

Intermediate for the preparation of octafluoro{2,2}para-cyclophane