difluoro(2H4)benzene

• ChemBase ID: 138059
• Molecular Formular: C6H4F2
• Molecular Mass: 114.0927664
• Monoisotopic Mass: 114.02810657
• SMILES: c1cc(ccc1F)F
• Canonical SMILES: Fc1ccc(cc1)F
• InChI: InChI=1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H
• InChIKey: QUGUFLJIAFISSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: difluoro(^2H₄)benzene
• IUPAC Traditional name: difluoro(^2H₄)benzene
• Synonyms: 1,4-Difluorobenzene-d4; 1,4-二氟苯-d4

Database IDs

• CAS Number: 1423-09-2
• MDL Number: MFCD00075390
• PubChem SID: 162232318
• PubChem CID: 71310099

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2586496
• LogD (pH = 7.4): 2.2586496
• Log P: 2.2586496
• Molar Refractivity: 26.4908 cm^3
• Polarizability: 9.770463 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F
• Density: 1.149 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.44(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 7/9-16
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• RID/ADR: UN 1993 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Linear Formula: C6D4F2

DETAILS

Sigma Aldrich - 347469

Packaging
Packaged in prescored ampules