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

• ChemBase ID: 7662
• Molecular Formular: C7H5Cl2F
• Molecular Mass: 179.0190032
• Monoisotopic Mass: 177.97523374
• SMILES: c1(c(cccc1F)Cl)CCl
• Canonical SMILES: ClCc1c(F)cccc1Cl
• InChI: InChI=1S/C7H5Cl2F/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2
• InChIKey: MJGOLNNLNQQIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(chloromethyl)-3-fluorobenzene
• IUPAC Traditional name: 1-chloro-2-(chloromethyl)-3-fluorobenzene
• Synonyms: 2,α-Dichloro-6-fluorotoluene; 2-Chloro-6-fluorobenzyl chloride; 2-Chloro-6-fluorobenzyl chloride; 2-Chloro-6-fluorobenzyl chloride 97%; alpha,2-Dichloro-6-fluorotoluene; 1-Chloro-2-(chloromethyl)-3-fluorobenzene; 2,α-二氯-6-氟甲苯; 2-氯-6-氟氯苄; 2-氯-6-氟苄氯

Database IDs

• CAS Number: 55117-15-2
• EC Number: 259-487-5
• MDL Number: MFCD00000896
• Beilstein Number: 386840
• PubChem SID: 24853046; 160970969
• PubChem CID: 108675

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3072345
• LogD (pH = 7.4): 3.3072345
• Log P: 3.3072345
• Molar Refractivity: 40.9461 cm^3
• Polarizability: 15.628043 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 208-210°C; 208-210°C
• Flash Point: >93°C; 199.4 °F; 93 °C; 93°C(199°F)
• Density: 1.401; 1.401 g/mL at 25 °C(lit.)
• Refractive Index: 1.537; 1.5370; n20/D 1.537(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory; IRRITANT, LACHRYMATOR
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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: 97%; 98%
• Linear Formula: ClC6H3(F)CH2Cl

DETAILS

Sigma Aldrich - 218111

Packaging
25, 100 g in glass bottle