1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene

• ChemBase ID: 18848
• Molecular Formular: C8H2BrF7
• Molecular Mass: 310.9943024
• Monoisotopic Mass: 309.9228096
• SMILES: C(c1c(c(c(c(c1F)F)CBr)F)F)(F)(F)F
• Canonical SMILES: BrCc1c(F)c(F)c(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C8H2BrF7/c9-1-2-4(10)6(12)3(8(14,15)16)7(13)5(2)11/h1H2
• InChIKey: WKPYRDRWTNJBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
• Synonyms: 1-(Bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene; 4-(Trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide; 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide; 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide; 4-(Bromomethyl)-2,3,5,6-tetrafluoro-benzotrifluoride; 1-(溴甲基)-2,3,5,6-四氟-4-(三氟甲基)苯; 4-(三氟甲基)-2,3,5,6-四氟苄基溴; 2,3,5,6-四氟-4-(三氟甲基)苄基溴

Database IDs

• CAS Number: 76437-40-6
• MDL Number: MFCD00191855
• Beilstein Number: 8423469
• PubChem SID: 24865372; 160982155
• PubChem CID: 127137

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.194639
• LogD (pH = 7.4): 4.194639
• Log P: 4.194639
• Molar Refractivity: 45.7477 cm^3
• Polarizability: 16.382107 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 210.2 °F; 99 °C
• Density: 1.864; 1.864 g/mL at 25 °C(lit.)
• Refractive Index: 1.448; n20/D 1.448(lit.)
• Vapor Pressure: 0.38 psi ( 20 °C)

Safety Information

• Storage Warning: Harmful/Lachrymatory; IRRITANT, LACHRYMATOR
• 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: 98%
• Linear Formula: CF3C6F4CH2Br

DETAILS

Sigma Aldrich - 406406

Packaging
1 g in glass bottle