1-chloro-3-(chloromethyl)benzene

• ChemBase ID: 85621
• Molecular Formular: C7H6Cl2
• Molecular Mass: 161.02854
• Monoisotopic Mass: 159.98465555
• SMILES: Clc1cccc(c1)CCl
• Canonical SMILES: ClCc1cccc(c1)Cl
• InChI: InChI=1S/C7H6Cl2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
• InChIKey: DDGRAFHHXYIQQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(chloromethyl)benzene
• IUPAC Traditional name: 1-chloro-3-(chloromethyl)benzene
• Synonyms: 1-chloro-3-(chloromethyl)benzene; 3,α-Dichlorotoluene; 3-Chlorobenzyl chloride; m-CHLOROBENZYL CHLORIDE; alpha,3-Dichlorotoluene; 3-Chlorobenzyl chloride; 3-氯苄氯; α,3-二氯甲苯; 间氯氯苄

Database IDs

• CAS Number: 620-20-2
• EC Number: 210-629-4
• MDL Number: MFCD00000905
• Beilstein Number: 742266
• PubChem SID: 24854301; 24847248; 162072737
• PubChem CID: 12103

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: 15.858517 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 214-216°C; 215-216 °C(lit.); 215-216°C
• Flash Point: 208.4 °F; 98 °C; 98°C; 98°C(208°F)
• Density: 1.27; 1.27 g/mL at 25 °C(lit.); 1.270
• Refractive Index: 1.5560; n20/D 1.555(lit.); n20/D 1.556

Safety Information

• Storage Warning: Toxic/Corrosive/Harmful/Lachrymatory
• 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: 20/21/22-34-51/53; 34
• Safety Statements: 26-36/37/39-45; 26-36/37/39-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H302-H312-H332-H411-H401
• GHS Precautionary statements: P280-P273-P305+P351+P338-P309-P310; 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 2235 6.1/PG 3

Product Information

• Purity: ≥95.0% (GC); 97%; 98%
• Grade: purum; technical grade
• Linear Formula: ClC6H4CH2Cl

DETAILS

MP Biomedicals - 05205656

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 115886

Packaging
25 g in glass bottle