1-chloro-4-(trichloromethyl)benzene

• ChemBase ID: 92305
• Molecular Formular: C7H4Cl4
• Molecular Mass: 229.91866
• Monoisotopic Mass: 227.90671085
• SMILES: ClC(c1ccc(cc1)Cl)(Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C7H4Cl4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
• InChIKey: LVZPKYYPPLUECL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(trichloromethyl)benzene
• IUPAC Traditional name: 4-chlorobenzotrichloride
• Synonyms: α,α,α,4-Tetrachlorotoluene; 4-Chlorobenzotrichloride; 4-Chlorobenzotrichloride; alpha,alpha,alpha,4-Tetrachlorotoluene; 1-Chloro-4-(trichloroMethyl)benzene; α,α,α,4-四氯甲苯; 4-氯三氯甲苯

Database IDs

• CAS Number: 5216-25-1
• EC Number: 226-009-1
• MDL Number: MFCD00000790
• Beilstein Number: 1866549
• PubChem SID: 24892504; 162079003; 24869626
• PubChem CID: 21277

CALCULATED PROPERTIES

• 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: 19.678804 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 5-6°C
• Boiling Point: 245 °C(lit.); 245°C
• Flash Point: >113 °C; >235.4 °F; 140°C(284°F)
• Density: 1.495; 1.495 g/mL at 25 °C(lit.)
• Refractive Index: 1.5730; n20/D 1.572(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: XT8580000
• European Hazard Symbols: Toxic (T)
• UN Number: 1760; UN1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 45-21/22-37/38-48/23-62
• Safety Statements: 53-45
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H335-H350-H361f-H372; H350-H372-H361-H302-H312-H315-H335
• GHS Precautionary statements: P201-P261-P280-P308 + P313; P260-P261-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 2

Product Information

• Purity: 97%; 98%; 98+%
• Grade: analytical standard, for environmental analysis
• Linear Formula: ClC6H4CCl3

DETAILS

Sigma Aldrich - C25805

Packaging
100 g in glass bottle