1-(chloromethyl)-3-(trifluoromethyl)benzene

• ChemBase ID: 9303
• Molecular Formular: C8H6ClF3
• Molecular Mass: 194.5814496
• Monoisotopic Mass: 194.01101253
• SMILES: c1cc(cc(c1)CCl)C(F)(F)F
• Canonical SMILES: ClCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6ClF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2
• InChIKey: XGASTRVQNVVYIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(chloromethyl)-3-(trifluoromethyl)benzene
• Synonyms: 3-(Trifluoromethyl)benzyl chloride; 3-(Trifluoromethyl)benzyl chloride 98%; m-TRIFLUOROMETHYLBENZYL CHLORIDE; alpha'-Chloro-alpha,alpha,alpha-trifluoro-m-xylene; 1-(Chloromethyl)-3-(trifluoromethyl)benzene; α′-Chloro-α,α,α-trifluoro-m-xylene; 3-(Chloromethyl)benzotrifluoride; 3-(Trifluoromethyl)benzyl chloride; 3-(三氟甲基)苄氯; α′-氯-α,α,α-三氟间二甲苯; 3-(氯甲基)三氟甲苯; 3-(三氟甲基)氯苄

Database IDs

• CAS Number: 705-29-3
• EC Number: 211-884-4
• MDL Number: MFCD00000908
• Beilstein Number: 743242
• PubChem SID: 160972610; 24850221
• PubChem CID: 69716

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: 15.219881 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-70°C/12mm; 68-70°C/12mm
• Flash Point: 118.4 °F; 48 °C; 48°C; 74°C(165°F)
• Density: 1.254; 1.254 g/ml; 1.254 g/mL at 25 °C(lit.)
• Refractive Index: 1.464; 1.4645; n20/D 1.464(lit.)

Safety Information

• Storage Warning: Corrosive/Flammable/Lachrymatory; LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2920; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 10-34; 34; R:10-34
• Safety Statements: 16-26-36/37/39-45; 26-36/37/39-45; S:16-27/28-36/37/39-46
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; 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 2920 8/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: CF3C6H4CH2Cl

DETAILS

MP Biomedicals - 05221564

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC7633F

Derivitising agent for detection of ethyleneurea by electron-capture G.C: J.Agric.Food.Chem., 1977, 25, 73

Sigma Aldrich - 167703

Packaging
5, 25, 100 g in glass bottle

REFERENCES

• Derivatizing agent for GC detection of ethyleneurea by electron capture: J. Agric. Food Chem., 25, 73 (1977).