2-(bromomethyl)-1,4-bis(trifluoromethyl)benzene

• ChemBase ID: 12381
• Molecular Formular: C9H5BrF6
• Molecular Mass: 307.0304192
• Monoisotopic Mass: 305.94788148
• SMILES: c1(ccc(c(c1)CBr)C(F)(F)F)C(F)(F)F
• Canonical SMILES: BrCc1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H5BrF6/c10-4-5-3-6(8(11,12)13)1-2-7(5)9(14,15)16/h1-3H,4H2
• InChIKey: CHSQGVCRNVEWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1,4-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 2-(bromomethyl)-1,4-bis(trifluoromethyl)benzene
• Synonyms: 2,5-Bis(trifluoromethyl)benzyl bromide; 2,5-Bis(trifluoromethyl)benzyl bromide; 2,5-双(三氟甲基)苄基溴

Database IDs

• CAS Number: 302911-98-4
• MDL Number: MFCD00799485
• PubChem SID: 160975688; 24870310
• PubChem CID: 2773199

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.50168
• LogD (pH = 7.4): 4.50168
• Log P: 4.50168
• Molar Refractivity: 50.8558 cm^3
• Polarizability: 18.10254 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 176 °C(lit.); 176°C
• Flash Point: 195.8 °F; 91 °C
• Density: 1.674 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.449(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory; LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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%
• Linear Formula: (CF3)2C6H3CH2Br

DETAILS

Sigma Aldrich - 465836

Packaging
1 g in glass bottle