1-(chloromethyl)-4-(trifluoromethyl)benzene

• ChemBase ID: 9304
• Molecular Formular: C8H6ClF3
• Molecular Mass: 194.5814496
• Monoisotopic Mass: 194.01101253
• SMILES: c1c(ccc(c1)CCl)C(F)(F)F
• Canonical SMILES: ClCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H6ClF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-4H,5H2
• InChIKey: MCHDHQVROPEJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(chloromethyl)-4-(trifluoromethyl)benzene
• Synonyms: α′-Chloro-α,α,α-trifluoro-p-xylene; 4-(Trifluoromethyl)benzyl chloride; 4-(Trifluoromethyl)benzyl chloride 98%; 4-(Trifluoromethyl)benzyl chloride; alpha'-Chloro-alpha,alpha,alpha-trifluoro-p-xylene; 1-(chloromethyl)-4-(trifluoromethyl)benzene; α′-氯-α,α,α-三氟对二甲苯; 4-(三氟甲基)氯苄; 4-(三氟甲基)苄基氯

Database IDs

• CAS Number: 939-99-1
• MDL Number: MFCD00040772
• Beilstein Number: 511085
• PubChem SID: 160972611; 24862581
• PubChem CID: 123096

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 °C/12 mmHg(lit.); 68°C/12mm; 68°C/12mm
• Flash Point: 165.2 °F; 73°C; 74 °C; 74°C(165°F)
• Density: 1.315; 1.315 g/mL at 25 °C(lit.)
• Refractive Index: 1.464; 1.4640; n20/D 1.464(lit.)
• Hydrophobicity(logP): 3.587

Safety Information

• Storage Warning: Corrosive/Lachrymatory; 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: 95%; 98%
• Linear Formula: CF3C6H4CH2Cl

DETAILS

Sigma Aldrich - 365815

Packaging
1, 5 g in glass bottle