Basic information
- CAS
402-49-3- Standard SMILES
FC(F)(F)c1ccc(CBr)cc1- InChIKey
IKSNDOVDVVPSMA-UHFFFAOYSA-N- Molecular formula
- C8H6BrF3
- Average molar mass
- 239.03 g/mol
- Monoisotopic mass
- 237.96049695
Names & identifiers
- Preferred name
- 1-(Bromomethyl)-4-(trifluoromethyl)benzene
- IUPAC
- 1-(bromomethyl)-4-(trifluoromethyl)benzene
- English name
- 4-(TRIFLUOROMETHYL)BENZYL BROMIDE
- Molecular formula
- C8H6BrF3
- Molecular weight
- 239.03
Names & synonyms
402-49-34-(Trifluoromethyl)benzyl bromide1-(Bromomethyl)-4-(trifluoromethyl)benzeneBenzene, 1-(bromomethyl)-4-(trifluoromethyl)-EINECS 206-947-8DTXSID30193196RefChem:427318DTXCID40115687206-947-84-Trifluoromethylbenzyl bromide4-(Bromomethyl)benzotrifluoridep-Trifluoromethylbenzyl bromide
Show more names
TIMTEC-BB SBB0066984-(Trifluoromethyl)bà'-bromo-à,à,à-trifluoro-p-xyleneα′-Bromo-α,α,α-trifluoro-p-xylene4-(Trifluoromethyl)benzylbromide98%4-(three fluoroMethyl)benzyl broMide
MFCD00000403A'-Bromo-A,A,A-trifluoro-p-xylene4-(trifluoromethyl)benzylbromide4-trifluoromethyl benzyl bromidep-(trifluoromethyl)benzyl bromidealpha'-Bromo-alpha,alpha,alpha-trifluoro-p-xylene4-trifluoromethylbenzylbromide4-(trifluoromethyl)-benzyl bromide
Database identifiers
- CAS
402-49-3- PubChem CID
- 123062
- DTXSID
DTXSID30193196
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Melting point
- 29 · 29-33 °C(lit.)
- Boiling point
- 65 · 65-69 °C5 mm Hg(lit.)
- Density
- 1.546 g/mL · 1.546 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.484(lit.)
- Flash point
- 192 °F · 192 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Crystalline Low Melting Solid
- color
- White to light yellow
- Specific Gravity
- 1.546 · 1.546
- Water Solubility
- Insoluble in water.
- Sensitive
- Lachrymatory
- BRN
- 638980 · 638980
- InChI
- 1S/C8H6BrF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-4H,5H2
- InChIKey
- IKSNDOVDVVPSMA-UHFFFAOYSA-N
- SMILES
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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 51 reports by companies from 6 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationBenzene, 1-(bromomethyl)-4-(trifluoromethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- F
- 8-10-19-21
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29039990
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xi
- hazard_note
- Corrosive/Lachrymatory
- safety_code
- 26-36/37/39-45-25
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
Chemistry & industry
Applications
Uses4-(Trifluoromethyl)benzyl Bromide is a useful building block. It is used in the synthesis of 1-(Substituted benzyl)-2-substituted-5,6-dichlorobenzimidazoles with antiviral activities.It is also used to prepare 2-[(4-diarylmethoxy)phenyl]benzimidazoles as potent inhibitors of hepatitis C virus NS5B polymerase.
Uses4-(Trifluoromethyl)benzyl bromide can be used to produce p-trifluoromethylbenzyl phenyl sulfide. It is used in medicine.
General DescriptionVibrational characteristics of 4-(trifluoromethyl)benzylbromide have been investigated.
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
爱斯特（成都）生物制药股份有限公司
Related reactions
416 records
Compound notes
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