1-fluoro-4-[(4-fluorophenyl)methyl]benzene

• ChemBase ID: 95017
• Molecular Formular: C13H10F2
• Molecular Mass: 204.2153064
• Monoisotopic Mass: 204.07505676
• SMILES: Fc1ccc(cc1)Cc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C13H10F2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2
• InChIKey: DXQVFHQUHOFROC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-[(4-fluorophenyl)methyl]benzene
• IUPAC Traditional name: 1-fluoro-4-[(4-fluorophenyl)methyl]benzene
• Synonyms: 1,1'-Methylenebis(4-fluorobenzene), 1,1'-Methanediylbis(4-fluorobenzene); 4,4'-Difluorodiphenylmethane 99%; Bis(4-fluorophenyl)methane; 4,4′-Difluorodiphenylmethane; 4,4'-Difluorodiphenylmethane; Bis(4-fluorophenyl)methane; 双(4-氟苯基)甲烷; 4,4'-二氟二苯甲烷; 双(4-氟苯基)甲烷

Database IDs

• CAS Number: 457-68-1
• EC Number: 207-274-2
• MDL Number: MFCD00000360
• Beilstein Number: 1956387
• PubChem SID: 162081668; 24856919
• PubChem CID: 96094

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.350444
• LogD (pH = 7.4): 4.350444
• Log P: 4.350444
• Molar Refractivity: 56.228 cm^3
• Polarizability: 20.991262 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-30°C; 29-30 °C(lit.); 29-30°C
• Boiling Point: 156-160°C/12mm; 258-260 °C/742 mmHg(lit.); 265°C
• Flash Point: >110°C; >113 °C; >235.4 °F; 134°C(273°F)
• Density: 1.145; 1.145 g/mL at 25 °C(lit.)
• Refractive Index: 1.5360; 1.5362; n20/D 1.536(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98+%; 99%
• Linear Formula: (FC6H4)2CH2