1-chloro-2-(chloromethyl)benzene

• ChemBase ID: 123366
• Molecular Formular: C7H6Cl2
• Molecular Mass: 161.02854
• Monoisotopic Mass: 159.98465555
• SMILES: c1(c(Cl)cccc1)CCl
• Canonical SMILES: ClCc1ccccc1Cl
• InChI: InChI=1S/C7H6Cl2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
• InChIKey: BASMANVIUSSIIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(chloromethyl)benzene
• IUPAC Traditional name: 1-chloro-2-(chloromethyl)benzene
• Synonyms: 2-Chlorobenzyl chloride; 1-chloro-2-(chloromethyl)benzene; alpha,2-Dichlorotoluene; α,2-Dichlorotoluene; 2-Chlorobenzyl chloride; 2-氯苄氯; α,2-二氯甲苯; 邻氯氯苄

Database IDs

• CAS Number: 611-19-8
• EC Number: 210-258-8
• MDL Number: MFCD00000893
• Beilstein Number: 471700
• PubChem SID: 24854467; 24854156; 24851642; 162217719
• PubChem CID: 11906

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1645327
• LogD (pH = 7.4): 3.1645327
• Log P: 3.1645327
• Molar Refractivity: 40.7297 cm^3
• Polarizability: 15.862419 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -13°C
• Boiling Point: 213-214 °C(lit.); 213-214°C
• Flash Point: 109°C(228°F); 179.6 °F; 82 °C
• Density: 1.272; 1.274 g/mL at 25 °C(lit.)
• Refractive Index: 1.5590; n20/D 1.559; n20/D 1.559(lit.)
• Vapor Pressure: 3 mmHg ( 84 °C)
• Vapor Density: 5.5 (vs air)

Safety Information

• RTECS: CZ0195000
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X
• UN Number: 2235; UN2235
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-34-50/53; 34-43
• Safety Statements: 26-36/37/39-45; 26-36/37/39-45-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317-H330; H331-H302-H312-H314-H318-H400-H410
• GHS Precautionary statements: P260-P280-P284-P305 + P351 + P338-P310; P280-P273-P305+P351+P338-P309-P310-P501A
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2235 6.1/PG 3

Product Information

• Purity: ≥98%; ≥98.0% (GC); ≥99%; 98%; 98+%
• Grade: purum
• Linear Formula: ClC6H4CH2Cl

DETAILS

Sigma Aldrich - 241180

Packaging
50 g in glass bottle