CAS 159689-88-0 1-(Bromomethyl)-3-(trifluoromethoxy)benzene (HCID 737176)

Substructure search Find similar structures

Basic information

CAS: 159689-88-0
Standard SMILES: FC(F)(F)Oc1cccc(CBr)c1
InChIKey: QSIVWRRHVXSDNE-UHFFFAOYSA-N
Molecular formula: C8H6BrF3O
Average molar mass: 255.03 g/mol
Monoisotopic mass: 253.95541157

Names & identifiers

Preferred name: 1-(Bromomethyl)-3-(trifluoromethoxy)benzene
IUPAC: 1-(bromomethyl)-3-(trifluoromethoxy)benzene
English name: 3-(Trifluoromethoxy)benzyl bromide
Molecular formula: C8H6BrF3O
Molecular weight: 255.03

Names & synonyms

1-(bromomethyl)-3-(trifluoromethoxy)benzeneRefChem:427269626-656-33-(Trifluoromethoxy)benzyl bromide159689-88-0Benzene, 1-(bromomethyl)-3-(trifluoromethoxy)-MFCD00061271[3-(bromomethyl)phenoxy]trifluoromethaneSCHEMBL77358CK2036AKOS0052573021-bromomethyl-3-trifluoromethoxy-benzene

Show more names

Pretomanid Impurity 5m-(Trifluoromethoxy)benzyl Bromideà-bromo-3-(trifluoromethoxy)toluenea-Bromo-3-(trifluoromethoxy)toluene3-(Trifluoromethoxy)benzylbromide97%3-(Bromomethyl)trifluoromethoxybenzene3-(Trifluoromethoxy)benzyl bromide 97%

3-(Trifluoromethoxy)benzyl bromide, 97%3-Trifluoromethoxybenzyl bromidealpha-Bromo-3-(trifluoromethoxy)toluene3-(trifluoromethoxy)benzylbromide3-Trifluoromethoxy Benzyl bromide3-trifluoromethoxybenzylbromide3-trifluoromethoxy-benzylbromideSCHEMBL30516108

Database identifiers

CAS: 159689-88-0

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 160

Physicochemical properties

Boiling point: 179 °C · 179 °C(lit.)
Density: 1.572 g/mL · 1.572 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.478(lit.)
Flash point: 192 °F · 192 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: clear liquid
color: Colorless to Light orange to Yellow
Specific Gravity: 1.5838 · 1.5838
Sensitive: Lachrymatory
BRN: 8052203 · 8052203
InChI: InChI=1S/C8H6BrF3O/c9-5-6-2-1-3-7(4-6)13-8(10,11)12/h1-4H,5H2
InChIKey: QSIVWRRHVXSDNE-UHFFFAOYSA-N
SMILES: C1(CBr)=CC=CC(OC(F)(F)F)=C1
CAS DataBase Reference: 159689 · 159689-88-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES

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 48 reports by companies from 6 notifications to the ECHA C&L Inventory.

Hazard information

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

Safety data

wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 29093090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive/Lachrymatory
safety_code: 26-27-28-36/37/39-45
hazard_class: 8
packing_group: III
Hazard statements: H314-H227-H318
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)
Precautionary statements: P280-P305+P351+P338-P310-P210e-P260h-P303+P361+P353-P405-P501a

Chemistry & industry

Applications

Uses3-(Bromomethyl)trifluoromethoxybenzene is a reagent used in the preparation of aminophosphorylalkanoic acid derivatives as aminopeptidase A inhibitors.

General Description3-(Trifluoromethoxy)benzyl bromide undergoes the Friedel-Crafts polymerization in the presence of aluminum chloride catalyst to afford the polymer.