CAS 76437-40-6 4-(Trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide (HCID 127137)

Substructure search Find similar structures

Basic information

CAS: 76437-40-6
Standard SMILES: Fc1c(F)c(C(F)(F)F)c(F)c(F)c1CBr
InChIKey: WKPYRDRWTNJBQI-UHFFFAOYSA-N
Molecular formula: C8H2BrF7
Average molar mass: 310.99 g/mol
Monoisotopic mass: 309.92281

Names & identifiers

Preferred name: 4-(Trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide
IUPAC: 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
English name: 2,3,5,6-TETRAFLUORO-4-(TRIFLUOROMETHYL)BENZYL BROMIDE
Molecular formula: C8H2BrF7
Molecular weight: 310.99

Names & synonyms

76437-40-6TTBB4-(Trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromideDTXSID80227253Benzene, 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)-RefChem:517105DTXCID801497441-(Bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide4-(bromomethyl)-2,3,5,6-tetrafluoro-benzotrifluoride2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzylbromideMFCD00191855

Show more names

(4-BROMOMETHYL)HEPTAFLUOROTOLUENE1-(bromomethyl)tetrafluoro-4-(trifluoromethyl)benzene1-(Bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene, 4-(Trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide

4-(Trifluoromethyl)tetrafluorobenzyl bromideSCHEMBL2961396AKOS015889097BS-42258H20486F0103492,3,5,6-tetrafluoro-4-trifloromethylbenzyl bromide2,3,5,6-tetrafluoro-4-trifluoromethylbenzyl bromide

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 227

Physicochemical properties

Boiling point: 190 · 190.0±35.0 °C(Predicted)
Density: 1.864 g/mL · 1.864 g/mL at 25 °C (lit.)
vapor pressure: 0.38 psi · 0.38 psi ( 20 °C)
refractive index: 20 · n20/D 1.448(lit.)
Flash point: 210 °F · 210 °F
form: liquid
color: Clear
Sensitive: Lachrymatory
BRN: 8423469 · 8423469
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
SMILES: C1(CBr)=C(F)C(F)=C(C(F)(F)F)C(F)=C1F
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements

Safety & regulation

Safety data

F: 19
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 29039990
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xi
hazard_note: Harmful/Lachrymatory
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405

Chemistry & industry

Applications · 2 items

Uses2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide (4-(trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide, TTBB) may be employed as an alternate of pentafluorobenzyl bromide (PFBB) in electrophoric derivatization reactions prior to detection during gas chromatography-electron-capture negative ion mass spectrometry (GC-ECNI-MS). TTBB may be employed as derivatization reagent for the characterization and quantitation of DNA and hemoglobin adducts.

General Description2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide (4-(trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide) has been reported to be prepared in one step from α,α,α2,3,5,6-heptafluoro-p-xylene.