1,2-dichloro-4-(chloromethyl)benzene

• ChemBase ID: 85622
• Molecular Formular: C7H5Cl3
• Molecular Mass: 195.4736
• Monoisotopic Mass: 193.9456832
• SMILES: Clc1c(ccc(c1)CCl)Cl
• Canonical SMILES: ClCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H5Cl3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,4H2
• InChIKey: YZIFVWOCPGPNHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-(chloromethyl)benzene
• IUPAC Traditional name: 1,2-dichloro-4-(chloromethyl)benzene
• Synonyms: α,3,4-Trichlorotoluene; 3,4-Dichlorobenzyl chloride; alpha,3,4-Trichlorotoluene; 3,4-Dichlorobenzyl chloride; α,3,4-三氯甲苯; 3,4-二氯氯苄; 3,4-二氯苄基氯

Database IDs

• CAS Number: 102-47-6
• EC Number: 203-033-0
• MDL Number: MFCD00000906
• Beilstein Number: 386644
• PubChem SID: 162072738; 24855690; 24861838
• PubChem CID: 7609

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7685773
• LogD (pH = 7.4): 3.7685773
• Log P: 3.7685773
• Molar Refractivity: 45.5345 cm^3
• Polarizability: 17.81403 Å^3
• Polar Surface Area: 0.0 Å^2

PROPERTIES

Physical Property

• Melting Point: -3°C
• Boiling Point: 122-124 °C/14 mmHg(lit.); 99-101°C/2mm
• Flash Point: 113 °C; 155°C(311°F); 235.4 °F
• Density: 1.411 g/mL at 25 °C(lit.); 1.416
• Refractive Index: 1.5766; n20/D 1.577; n20/D 1.577(lit.)

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-36/37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H335
• GHS Precautionary statements: P261-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: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: Cl2C6H3CH2Cl

DETAILS

Sigma Aldrich - 259179

Packaging
100 g in glass bottle