1-(chloromethyl)-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 9508
• Molecular Formular: C9H5ClF6
• Molecular Mass: 262.5794192
• Monoisotopic Mass: 261.99839716
• SMILES: c1(cc(cc(c1)CCl)C(F)(F)F)C(F)(F)F
• Canonical SMILES: ClCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H5ClF6/c10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2
• InChIKey: OINTXXMBRBLMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(chloromethyl)-3,5-bis(trifluoromethyl)benzene
• Synonyms: 3,5-Bis(trifluoromethyl)benzyl chloride; 3,5-Bis(trifluoromethyl)-1-(chloromethyl)benzene; 3,5-Bis(trifluoromethyl)benzyl chloride 98%; 1-(Chloromethyl)-3,5-bis(trifluoromethyl)benzene; 3,5-Bis(trifluoromethyl)benzyl chloride; 1-(Chloromethyl)-3,5-bis(trifluoromethyl)benzene; 3,5-双(三氟甲基)氯苄; 3,5-双(三氟甲基)苄基氯

Database IDs

• CAS Number: 75462-59-8
• EC Number: 278-216-1
• MDL Number: MFCD00009906
• Beilstein Number: 656502
• PubChem SID: 24855969; 160972815
• PubChem CID: 123576

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.316185
• LogD (pH = 7.4): 4.316185
• Log P: 4.316185
• Molar Refractivity: 47.8723 cm^3
• Polarizability: 16.894009 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-32 °C(lit.); 29-32°C; 29-33°C; 30-32°C
• Boiling Point: 46°C/3mm; 46°C/3mm
• Flash Point: 159.8 °F; 71 °C; 71°C; 71°C(161°F)

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: (CF3)2C6H3CH2Cl

DETAILS

Sigma Aldrich - 263400

Packaging
1 g in glass bottle