difluoro(2H4)benzene

• ChemBase ID: 134975
• Molecular Formular: C6H4F2
• Molecular Mass: 114.0927664
• Monoisotopic Mass: 114.02810657
• SMILES: c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cccc(c1)F
• InChI: InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H
• InChIKey: UEMGWPRHOOEKTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: difluoro(^2H₄)benzene
• IUPAC Traditional name: difluoro(^2H₄)benzene
• Synonyms: 1,3-Difluorobenzene-d4; 1,3-二氟苯-d4

Database IDs

• CAS Number: 1173022-08-6
• MDL Number: MFCD04118301
• PubChem SID: 162229250
• PubChem CID: 71309015

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: 9.768954 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82 °C(lit.)
• Flash Point: 2 °C; 35.6 °F
• Density: 1.250 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 11-20
• Safety Statements: 7-16-29-33
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H332
• GHS Precautionary statements: P210

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 118.04 by atom % calculation
• Empirical Formula (Hill Notation): C6D4F2

DETAILS

Sigma Aldrich - 617237

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.