1-[chloro(4-fluorophenyl)methyl]-4-fluorobenzene

• ChemBase ID: 97170
• Molecular Formular: C13H9ClF2
• Molecular Mass: 238.6603664
• Monoisotopic Mass: 238.03608441
• SMILES: ClC(c1ccc(cc1)F)c1ccc(cc1)F
• Canonical SMILES: ClC(c1ccc(cc1)F)c1ccc(cc1)F
• InChI: InChI=1S/C13H9ClF2/c14-13(9-1-5-11(15)6-2-9)10-3-7-12(16)8-4-10/h1-8,13H
• InChIKey: FHPNLCLHMNPLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[chloro(4-fluorophenyl)methyl]-4-fluorobenzene
• IUPAC Traditional name: 1-[chloro(4-fluorophenyl)methyl]-4-fluorobenzene
• Synonyms: 4,4'-Difluorobenzhydryl chloride; Chlorobis(4-fluorophenyl)methane; 4,4'-(Chloromethylene)bis(fluorobenzene); Bis(4-fluorophenyl)chloromethane; 1,1'-(Chloromethylene)bis(4-fluorobenzene); 4,4'-Difluorobenzhydryl chloride 98%; 4,4′-Difluorobenzhydryl chloride; Chlorobis(4-fluorophenyl)methane; 4,4'-二氟二苯基氯甲烷; 4,4′-二氟二苯甲基氯; 氯代双(4-氟苯基)甲烷

Database IDs

• CAS Number: 27064-94-4
• EC Number: 248-201-4
• MDL Number: MFCD00044329
• Beilstein Number: 2052680
• PubChem SID: 24861996; 162083782
• PubChem CID: 2723773

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.630132
• LogD (pH = 7.4): 4.630132
• Log P: 4.630132
• Molar Refractivity: 60.6405 cm^3
• Polarizability: 22.92462 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-128 °C/1 mmHg(lit.); 126-128°C/1mm; 126-128°C/1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F; 81°C
• Density: 1.28; 1.28 g/mL at 25 °C(lit.); 1.280
• Refractive Index: 1.557; 1.5570; n20/D 1.557(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; 34-36/37
• Safety Statements: 20-26-36/37/39-45-60; 26-27-28-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: (FC6H4)2CHCl

DETAILS

Sigma Aldrich - 360724

Packaging
5 g in glass bottle