CAS 21101-63-3 4-(Trifluoromethylthio)benzyl bromide (HCID 2777882)

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Basic information

CAS: 21101-63-3
Standard SMILES: FC(F)(F)Sc1ccc(CBr)cc1
InChIKey: VAYGJBCOCRVROJ-UHFFFAOYSA-N
Molecular formula: C8H6BrF3S
Average molar mass: 271.1 g/mol
Monoisotopic mass: 269.93256795

Names & identifiers

Preferred name: 4-(Trifluoromethylthio)benzyl bromide
IUPAC: 1-(bromomethyl)-4-(trifluoromethylsulfanyl)benzene
English name: 4-(Trifluoromethylthio)benzyl bromide
Molecular formula: C8H6BrF3S
Molecular weight: 271.1

Names & synonyms

21101-63-34-(Trifluoromethylthio)benzyl bromideDTXSID40380696RefChem:517202DTXCID20331722627-499-3(4-(Bromomethyl)phenyl)(trifluoromethyl)sulfane1-(bromomethyl)-4-(trifluoromethylsulfanyl)benzeneBenzene, 1-(bromomethyl)-4-[(trifluoromethyl)thio]-MFCD001291891-(bromomethyl)-4-[(trifluoromethyl)sulfanyl]benzene1-Bromomethyl-4-trifluoromethylsulfanyl-benzene

Show more names

bromo-4-(trifluoromethylthio)toluene4-Trifluoromethylsulfanylbenzyl bromide4-(Trifluoromethylthio)benzylbromide97%4-(TRIFLUOROMETHYLSULPHIDE)BENZYL BROMIDE4-(Trifluoromethylthio)benzyl bromide 97%ALPHA-BROMO-4-(TRIFLUOROMETHYLTHIO)TOLUENE1-(bromomethyl)-4-(trifluoromethylthio)benzene

4-trifluoromethylthiobenzyl bromide1-(bromomethyl)-4-[(trifluoromethyl)sulphanyl]benzene4-trifluoromethylthiobFT-06169541-Bromomethyl-4-trifluoromethylsulfanylbenzeneSCHEMBL6977924(trifluoromethylthio)benzyl bromideSBB062024

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 25.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 152

Physicochemical properties

Melting point: 53 · 53-57 °C(lit.)
Boiling point: 115 · 115-118°C 13mm
Density: 1.63 · 1.63±0.1 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Toluene
form: powder to crystal
color: White to Light yellow
Sensitive: Stench
BRN: 2209970 · 2209970
InChI: 1S/C8H6BrF3S/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2
InChIKey: VAYGJBCOCRVROJ-UHFFFAOYSA-N
SMILES: FC(F)(F)Sc1ccc(CBr)cc1
CAS DataBase Reference: 21101 · 21101-63-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 1759 8/PG 2
hs_code: 29309090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive/Stench
safety_code: 26-27-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314-H318
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P303+P361+P353-P280-P305+P351+P338-P310