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

• ChemBase ID: 152375
• Molecular Formular: C7H4Cl4
• Molecular Mass: 229.91866
• Monoisotopic Mass: 227.90671085
• SMILES: c1cc(c(c(c1)Cl)C(Cl)Cl)Cl
• Canonical SMILES: ClC(c1c(Cl)cccc1Cl)Cl
• InChI: InChI=1S/C7H4Cl4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,7H
• InChIKey: QQPXXHAEIGVZKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-(dichloromethyl)benzene
• IUPAC Traditional name: 1,3-dichloro-2-(dichloromethyl)benzene
• Synonyms: 1,3-Dichloro-2-dichloromethylbenzene; 2,6-Dichlorobenzal chloride; 2,6,α,α-Tetrachlorotoluene; 1,3-二氯-2-二氯甲基苯; 2,6-二氯苄叉二氯; 2,6,α,α-四氯甲苯

Database IDs

• CAS Number: 81-19-6
• EC Number: 201-332-0
• MDL Number: MFCD00016349
• Beilstein Number: 908809
• PubChem SID: 162246520; 24861778
• PubChem CID: 6671

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4372773
• LogD (pH = 7.4): 4.4372773
• Log P: 4.4372773
• Molar Refractivity: 50.5886 cm^3
• Polarizability: 19.71737 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-126 °C/16 mmHg(lit.)
• Density: 1.520 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.588

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-50/53
• Safety Statements: 26-36/37/39-45-60-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H400
• GHS Precautionary statements: P273-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 3265 8/PG 2

Product Information

• Purity: ≥95% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C7H4Cl4

DETAILS

Sigma Aldrich - 35246

Packaging
100 mL in glass bottle