1-(chloromethyl)-2-(trifluoromethyl)benzene

• ChemBase ID: 9232
• Molecular Formular: C8H6ClF3
• Molecular Mass: 194.5814496
• Monoisotopic Mass: 194.01101253
• SMILES: c1ccc(c(c1)CCl)C(F)(F)F
• Canonical SMILES: ClCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H6ClF3/c9-5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2
• InChIKey: BBXDMCQDLOCXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(chloromethyl)-2-(trifluoromethyl)benzene
• Synonyms: 2-(Trifluoromethyl)benzyl chloride 97%; 2-(Trifluoromethyl)benzyl chloride; alpha'-Chloro-alpha,alpha,alpha-trifluoro-o-xylene; 1-(Chloromethyl)-2-(trifluoromethyl)benzene; α'-Chloro-α,α,α-trifluoro-o-xylene; 2-Trifluoromethylbenzyl Chloride; α′-Chloro-α,α,α-trifluoro-o-xylene; 2-(Trifluoromethyl)benzyl chloride; α′-氯-α,α,α-三氟邻二甲苯; 2-(三氟甲基)氯苄

Database IDs

• CAS Number: 21742-00-7
• EC Number: 244-560-6
• MDL Number: MFCD00009920
• Beilstein Number: 389380
• PubChem SID: 24855068; 160972539
• PubChem CID: 89028

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4383364
• LogD (pH = 7.4): 3.4383364
• Log P: 3.4383364
• Molar Refractivity: 41.8986 cm^3
• Polarizability: 15.219893 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67-68°C/12mm; 67-68°C/12mm
• Flash Point: 158 °F; 70 °C; 70°C; 70°C(158°F)
• Density: 1.337; 1.337 g/mL at 25 °C(lit.)
• Refractive Index: 1.469; 1.4700; n20/D 1.469(lit.)

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold; LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; 34-36/37
• Safety Statements: 23-26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318-H227; H314-H335
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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: 97%; 98+%
• Linear Formula: CF3C6H4CH2Cl

DETAILS

Sigma Aldrich - 250708

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - T791130

Used in preparation of phenyl-substituted carboxylic acid derivatives as PAI-1 inhibitors.

REFERENCES

• Terry, A., et al.: J. Pharmacol. Exp. Ther., 306, 821 (2003)
• Lin, J., et al.: Curr. Drug Metab., 9, 46 (2003)
• Marlo, J., et al.: Mol. Pharmacol., 75, 577 (2003)