2,4-difluoro-1-phenylbenzene

• ChemBase ID: 95004
• Molecular Formular: C12H8F2
• Molecular Mass: 190.1887264
• Monoisotopic Mass: 190.0594067
• SMILES: Fc1cc(ccc1c1ccccc1)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C12H8F2/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8H
• InChIKey: JVHAJKHGPDDEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-1-phenylbenzene
• IUPAC Traditional name: 2,4-difluoro-1-phenylbenzene
• Synonyms: 2,4-Difluorobiphenyl; 2,4-Difluoro-1,1′-biphenyl; 2,4-Difluorobiphenyl

Database IDs

• CAS Number: 37847-52-2
• EC Number: 253-690-2
• MDL Number: MFCD00042515
• PubChem SID: 162081655
• PubChem CID: 169974

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.905875
• LogD (pH = 7.4): 3.905875
• Log P: 3.905875
• Molar Refractivity: 51.627 cm^3
• Polarizability: 20.571144 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-66 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-50/53
• Safety Statements: 26-39-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H8F2

DETAILS

Sigma Aldrich - 737976

Packaging
5 g in glass bottle