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1-(Bromomethyl)-2-(trifluoromethyl)benzene

HCID 123057
NotesReactions
Basic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
395-44-8
Standard SMILES
FC(F)(F)c1ccccc1CBr
InChIKey
TXVVVEUSVBLDED-UHFFFAOYSA-N
Molecular formula
C8H6BrF3
Average molar mass
239.03 g/mol
Monoisotopic mass
237.96049695

Names & identifiers

Preferred name
1-(Bromomethyl)-2-(trifluoromethyl)benzene
IUPAC
1-(bromomethyl)-2-(trifluoromethyl)benzene
English name
2-(Trifluoromethyl)benzyl bromide
Molecular formula
C8H6BrF3
Molecular weight
239.03

Names & synonyms

395-44-81-(Bromomethyl)-2-(trifluoromethyl)benzene2-Trifluoromethylbenzyl bromideEINECS 206-901-7DTXSID70192643RefChem:427219DTXCID10115134206-901-72-(Trifluoromethyl)benzyl bromide2-(trifluoromethyl)benzylbromideo-Trifluoromethylbenzyl bromideMFCD00013558
Show more names
TIMTEC-BB SBB006692TrifluoroMethyl)benzyl broMia'-Bromo-a,a,a-trifluoro-o-xyleneO-(TRIFLUOROMETHYL)BENZYL BROMIDEà'-bromo-à,à,à-trifluoro-o-xyleneα′-Bromo-α,α,α-trifluoro-o-xylene2-(Trifluoromethyl)benzylbromide98%
Benzene, 1-(bromomethyl)-2-(trifluoromethyl)-2-(bromomethyl)-1-(trifluoromethyl)benzeneSCHEMBL45272-trifluoromethylbenzylbromide2-trifluoromethyl-benzylbromide2-(Bromomethyl)benzotrifluoride2-trifluoromethyl benzyl bromide2-trifluoromethyl-benzyl bromide

Database identifiers

CAS
395-44-8
PubChem CID
123057
DTXSID

Properties

Computed structural properties

XLogP
3.4
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
12
Formal charge
0
Complexity
144

Physicochemical properties

Melting point
34 · 34-35 °C
Boiling point
72 °C · 72 °C (7.5 mmHg)
Density
1.571 g/mL · 1.571 g/mL at 25 °C(lit.)
refractive index
1.496 · 1.496-1.499
Flash point
83 °C · 83 °C
storage temp.
2 · under inert gas (nitrogen or Argon) at 2-8°C
form
powder to lump to clear liquid
color
White or Colorless to Light yellow
Specific Gravity
1.571 · 1.571
Sensitive
Lachrymatory
BRN
2256977 · 2256977
InChI
InChI=1S/C8H6BrF3/c9-5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2
InChIKey
TXVVVEUSVBLDED-UHFFFAOYSA-N
SMILES
C1(CBr)=CC=CC=C1C(F)(F)F
CAS DataBase Reference
395 · 395-44-8(CAS DataBase Reference)

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 5 notifications to the ECHA C&L Inventory.

Hazard information

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

Safety data

PPE
Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk
3
ridadr
1760
hs_code
29039990
risk_code
34
Signal word
Danger
Symbol(GHS)
GHS05
hazard_code
C,Xi
hazard_note
Corrosive/Lachrymatory
safety_code
45-36/37/39-25-26
hazard_class
8
Storage Class
8A - Combustible corrosive hazardous materials
packing_group
III
Hazard statements
H314
Limited Quantities
1 Kg (2.2 lbs) (solid)
Excepted Quantities
Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications

Chemistry & industry

Applications

Uses2-(Trifluoromethyl)Benzyl Bromide (cas# 395-44-8) is a useful research chemical.

Uses2-(Trifluoromethyl)benzyl bromide may be used in chemical synthesis.

Preparation methods · 1 item

PreparationA solution of 30 ml of phosphorus tribromide in 60 ml of absolute toluene was added dropwise at 20°-30° C. to a solution of 14 g of o-trifluoromethylbenzyl alcohol in 80 ml of absolute toluene. Subsequently, the reaction mixture was stirred at room temperature for 2 hours, the toluene was distilled under reduced pressure, the residue was dissolved in methylene chloride, treated with water and the mixture was adjusted to pH 8.0 with potassium hydrogen carbonate. The aqueous phase was extracted three times with CH2Cl2 and the organic phases were washed twice with water and once with saturated NaCl solution, dried over Na2 SO4 and evaporated under reduced pressure. 2-(Trifluoromethyl)benzyl bromide was obtained as the residue.

Upstream & downstream products

Upstream raw materials

2-ChlorobenzotrifluorideParaformaldehyde2-BromobenzotrifluorideHydrogen bromideTetrahydrofuranBromoethaneMagnesium

Downstream products

2-Trifluoromethylbenzylsulfonyl chloride2-(TRIFLUOROMETHYL)PHENYLACETONITRILE

Related reactions

179 records
New reaction record
HRID 15550 reaction equation
HRID 15550As reactantuspto-grants-2010_06
HRID 51375 reaction equation
HRID 51375As reactantuspto-grants-2004_03
HRID 111355 reaction equation
HRID 111355As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 112184 reaction equation
HRID 112184As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 112722 reaction equation
HRID 112722As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 122028 reaction equation
HRID 122028As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 125575 reaction equation
HRID 125575As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 144596 reaction equation
HRID 144596As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
Page 1 of 23

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
DTXSID70192643
EC Number
206-901-7
Nikkaji
J213.634A
NIST Chemistry Reference
2 · 2-Trifluoromethylbenzyl bromide(395-44-8)
UNSPSC Code
12352100 · 12352100
NACRES
22 · NA.22
Symbol(GHS)
5 · GHS05
Signal word
Danger
Hazard statements
314 · H314
Precautionary statements
280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
PPE
Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes
C,Xi
Risk Statements
34 · 34
Safety Statements
45 · 45-36/37/39-25-26
RIDADR
1760 · 1760
WGK Germany
3 · 3
Hazard Note
Corrosive/Lachrymatory
HazardClass
8 · 8
PackingGroup
III
HS Code
29039990 · 29039990
Storage Class
8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications
1 B · Skin Corr. 1B
Limited Quantities
1 Kg · 1 Kg (2.2 lbs) (solid)
Excepted Quantities
Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Skin Corr. 1B
Precautionary statements
P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
2-(TRIFLUOROMETHYL)BENZYLAMINE

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