1-chloro-2-(trichloromethyl)benzene

• ChemBase ID: 150086
• Molecular Formular: C7H4Cl4
• Molecular Mass: 229.91866
• Monoisotopic Mass: 227.90671085
• SMILES: c1ccc(c(c1)C(Cl)(Cl)Cl)Cl
• Canonical SMILES: Clc1ccccc1C(Cl)(Cl)Cl
• InChI: InChI=1S/C7H4Cl4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
• InChIKey: MFHPYLFZSCSNST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(trichloromethyl)benzene
• IUPAC Traditional name: 2-chlorobenzotrichloride
• Synonyms: 1-Chloro-2-(trichloromethyl)benzene; o-Chlorobenzylidyne Chloride; o-Chlorophenyltrichloromethane; 2-Chlorobenzotrichloride; 1-Chloro-2-(trichloromethyl)benzene; NSC 59736; o-Chlorobenzotrichloride; α,α,α,2-Tetrachlorotoluene; 2-Chlorobenzotrichloride; alpha,alpha,alpha,2-Tetrachlorotoluene; α,α,α,2-四氯甲苯; 2-氯三氯甲苯; 2-氯苯并三氯

Database IDs

• CAS Number: 2136-89-2
• EC Number: 218-377-7
• MDL Number: MFCD00000788
• Beilstein Number: 2046639
• PubChem SID: 24892503; 162244248; 24869540
• PubChem CID: 16494

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0751987
• LogD (pH = 7.4): 4.0751987
• Log P: 4.0751987
• Molar Refractivity: 51.3409 cm^3
• Polarizability: 19.687292 Å^3

PROPERTIES

Physical Property

• Melting Point: 28-31°C; 29-31 °C(lit.)
• Boiling Point: 260-264 °C(lit.); 260-264°C
• Flash Point: 208.4 °F; 98 °C
• Density: 1.508 g/mL at 25 °C(lit.); 1.51
• Refractive Index: n20/D 1.583(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 3261; UN3261
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 22-34-40; 22-36-38-40
• Safety Statements: 20-26-36/37/39-45; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H314-H318-H351; H302-H315-H319-H351
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P281-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95+%; 96%; 99%
• Grade: analytical standard, for environmental analysis
• Linear Formula: ClC6H4CCl3

DETAILS

Sigma Aldrich - C25406

Packaging
100 g in glass bottle

Toronto Research Chemicals - C364570

2-Chlorobenzotrichloride is a chlorinated toluene with mutagenicity.

REFERENCES

• Mineki, S. et al.: Mat. technol., 23, 413 (2005)
• Matsushita, H. et al.: Indust. Health., 17, 199 (2005)