(trichloromethyl)benzene

• ChemBase ID: 126096
• Molecular Formular: C7H5Cl3
• Molecular Mass: 195.4736
• Monoisotopic Mass: 193.9456832
• SMILES: ClC(Cl)(Cl)c1ccccc1
• Canonical SMILES: ClC(c1ccccc1)(Cl)Cl
• InChI: InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
• InChIKey: XEMRAKSQROQPBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (trichloromethyl)benzene
• IUPAC Traditional name: benzotrichloride
• Synonyms: (Trichloromethyl)benzene; Benzotrichloride; α,α,α-Trichlorotoluene; Toluene trichloride; Phenyl chloroform; alpha,alpha,alpha-Trichlorotoluene; Benzotrichloride; (Trichloromethyl)benzene; Trichloromethylbenzene; Benzotrichloride; 三氯化苄; 三氯甲苯; α,α,α-三氯甲苯; 三氯甲苯

Database IDs

• CAS Number: 98-07-7
• EC Number: 202-634-5
• MDL Number: MFCD00000786
• Beilstein Number: 508152
• Merck Index: 141109
• PubChem SID: 24848863; 162220437; 24847811; 24862796; 24867846
• PubChem CID: 7367
• Chemspider ID: 7089
• KEGG ID: C19166
• Unique Ingredient Identifier: U62VHG99AM
• Wikipedia Title: Benzotrichloride

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.471154
• LogD (pH = 7.4): 3.471154
• Log P: 3.471154
• Molar Refractivity: 46.5361 cm^3
• Polarizability: 17.727772 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.05g/L in water; organic solvents
• Apperance: Clear liquid
• Melting Point: -5.0 °C; -7.5--7 °C(lit.); -8 to -.5°C
• Boiling Point: 219-223 °C/760 mmHg(lit.); 220.8 °C; 90-91 °C/15 mmHg(lit.); 90-91°C/15mm
• Flash Point: 109 °C; 228.2 °F; 97.22 °C; 97°C(207°F)
• Auto Ignition Point: 411 °F; 420 °C
• Density: 1.3756 g/mL; 1.38; 1.38 g/mL at 25 °C(lit.)
• Refractive Index: 1.5570; n20/D 1.557(lit.); n20/D 1.559
• Vapor Pressure: 0.2 mmHg ( 20 °C)
• Vapor Density: 6.77 (vs air)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: XT9275000
• European Hazard Symbols: Toxic (T)
• UN Number: 2226; UN2226
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 45-22-23-37/38-41; R45 R22 R23 R37/38 R41
• Safety Statements: 53-45; S53 S45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• NFPA704:
  

  1

  4

  0
• GHS Hazard statements: H302-H315-H318-H331-H335-H350; H330-H302-H335-H350-H314-H318
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P311; P260-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-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 2226 8/PG 2

Product Information

• Purity: ≥97.0% (GC); 95+%; 98%
• Grade: analytical standard; analytical standard, for environmental analysis; purum
• Packaging: ampule of 1000 mg
• Linear Formula: C6H5CCl3

DETAILS

Sigma Aldrich - 147893

Packaging
500 g in glass bottle

REFERENCES

• In the presence of AlCl₃, generates the exceptionally stable phenyldichlorocarbenium ion, useful in Friedel-Crafts acylations of otherwise unreactive systems. Thus, acetanilide, benzoylated in quantitative yield, whereas benzoyl chloride is ineffective: J. Am. Chem. Soc., 111, 7659 (1989). For use in other preparations of substituted benzophenones, see: Synthesis, 322 (1991). For benzoylation of phenols under basic, phase-transfer conditions, see: J. Chem. Res., Synop., 392 (1994).