1-chloro-2-(dichloromethyl)-3-fluorobenzene

• ChemBase ID: 94448
• Molecular Formular: C7H4Cl3F
• Molecular Mass: 213.4640632
• Monoisotopic Mass: 211.93626139
• SMILES: Fc1cccc(c1C(Cl)Cl)Cl
• Canonical SMILES: ClC(c1c(F)cccc1Cl)Cl
• InChI: InChI=1S/C7H4Cl3F/c8-4-2-1-3-5(11)6(4)7(9)10/h1-3,7H
• InChIKey: LQIXIKRJISFVEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(dichloromethyl)-3-fluorobenzene
• IUPAC Traditional name: 1-chloro-2-(dichloromethyl)-3-fluorobenzene
• Synonyms: 2-Chloro-6-fluorobenzal chloride; α,α,2-Trichloro-6-fluorotoluene; 1-Chloro-2-(dichloromethyl)-3-fluorobenzene; 2-Chloro-6-fluorobenzal chloride 99%; 2-氯-6-氟亚苄基二氯; α,α,2-三氯-6-氟甲苯

Database IDs

• CAS Number: 62476-62-4
• EC Number: 263-562-8
• MDL Number: MFCD00000830
• PubChem SID: 162081102
• PubChem CID: 600965

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9759347
• LogD (pH = 7.4): 3.9759347
• Log P: 3.9759347
• Molar Refractivity: 46.0002 cm^3
• Polarizability: 17.566416 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 158-160°C/133mm; 228-230 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.446; 1.446 g/mL at 25 °C(lit.)
• Refractive Index: 1.551; n20/D 1.551(lit.)

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: 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: 99%
• Linear Formula: ClC6H3(F)CHCl2