1,3-dichloro-2-(chloromethyl)benzene

• ChemBase ID: 85620
• Molecular Formular: C7H5Cl3
• Molecular Mass: 195.4736
• Monoisotopic Mass: 193.9456832
• SMILES: Clc1cccc(c1CCl)Cl
• Canonical SMILES: ClCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C7H5Cl3/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2
• InChIKey: LBOBESSDSGODDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-(chloromethyl)benzene
• IUPAC Traditional name: 1,3-dichloro-2-(chloromethyl)benzene
• Synonyms: α,2,6-Trichlorotoluene; 2,6-Dichlorobenzyl chloride; 1,3-Ddichloro-2-(chloromethyl)benzene; 2,6-Dichlorobenzyl chloride; alpha,2,6-Trichlorotoluene; 2,6-Dichlorobenzyl chloride 97%; 1,3-dichloro-2-(chloromethyl)benzene; α,2,6-三氯甲苯; 2,6-二氯氯苄; 2,6-二氯苄氯

Database IDs

• CAS Number: 2014-83-7
• EC Number: 217-940-4
• MDL Number: MFCD00000897
• Beilstein Number: 472282
• PubChem SID: 24900303; 162072736; 24869539; 24861837
• PubChem CID: 74832

CALCULATED PROPERTIES

• 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: 17.795204 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Melting Point: 36-38 °C; 36-39 °C(lit.); 36-39°C; 36-39°C; 37 - 39°C
• Boiling Point: 117-119 °C/14 mmHg(lit.); 117-119°C/14mm; 117-119°C/14mm
• Flash Point: >110°C(230°F); >113 °C; >113°C; >235.4 °F
• Hydrophobicity(logP): 4.13

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥98.0% (GC); 95%; 97%
• Grade: analytical standard, for environmental analysis; purum
• Linear Formula: Cl2C6H3CH2Cl

DETAILS

Sigma Aldrich - T56308

Packaging
25, 100 g in glass bottle