4-Bromo-2-chloro-alpha,alpha,alpha-trifluorotoluene
Basic information
- CAS
445-01-2- Standard SMILES
FC(F)(F)c1cc(Br)ccc1Cl- InChIKey
XGOCKBMEZPNDPJ-UHFFFAOYSA-N- Molecular formula
- C7H3BrClF3
- Average molar mass
- 259.45 g/mol
- Monoisotopic mass
- 257.90587
Names & identifiers
- Preferred name
- 4-Bromo-2-chloro-alpha,alpha,alpha-trifluorotoluene
- IUPAC
- 4-bromo-1-chloro-2-(trifluoromethyl)benzene
- English name
- 5-Bromo-2-chlorobenzotrifluoride
- Molecular formula
- C7H3BrClF3
- Molecular weight
- 259.45
Names & synonyms
5-Bromo-2-chlorobenzotrifluoride445-01-2EINECS 207-149-24-Bromo-2-chloro-alpha,alpha,alpha-trifluorotolueneDTXSID20196196RefChem:519614DTXCID30118687207-149-24-Bromo-1-chloro-2-(trifluoromethyl)benzeneBenzene, 4-bromo-1-chloro-2-(trifluoromethyl)-MFCD00000601XGOCKBMEZPNDPJ-UHFFFAOYSA-
Show more names
CL0265-Bromo-2-chlorotrifluoride2-Chloro-5-bromotrifluorotolue3-BROMO-6-CHLOROBENZOTRIFLUORIDE2-CHLORO-5-BROMO BENZOTRIFLUORIDE5-BROMO-2-CHLORO-BENZENETRIFLUORIDE5-Bromo-2-chlorobenzotrifluoride98%5-Bromo-2-chlorobenzotrifluoride 98%5-Bromo-2-chloro-,,-trifluorotoluene
5-bromo-2-chloro-benzotrifluorideAKOS005258117SY018004EN300-2272024-Bromo-1-chloro-2-(trifluoromethyl)benzene #5-Bromo-2-chloro-alpha,alpha,alpha-trifluorotoluene4-bromo-1-chloro-2-trifluoromethylbenzeneAM20060281
Database identifiers
- CAS
445-01-2- PubChem CID
- 67959
- DTXSID
DTXSID20196196- UNII
- RK6Y7PY8S9
- EC Number
- 207-149-2
- Nikkaji
- J196.134I
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 159
Physicochemical properties
- Melting point
- -21 °C · -21 °C
- Boiling point
- 195 °C · 195 °C
- Density
- 1.75 · 1.75
- refractive index
- 1.51 · 1.51
- Flash point
- 81 °C · 81 °C
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- White to Yellow to Orange
- Specific Gravity
- 1.745 · 1.745
- BRN
- 2098752 · 2098752
- InChI
- 1S/C7H3BrClF3/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H
- InChIKey
- XGOCKBMEZPNDPJ-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1cc(Br)ccc1Cl
- CAS DataBase Reference
- 445 · 445-01-2(CAS DataBase Reference)
- FDA UNII
- 6 Y7PY8S9 · RK6Y7PY8S9
- NIST Chemistry Reference
- 4 · Benzene, 4-bromo-1-chloro-2-(trifluoromethyl)-(445-01-2)
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
Warning
H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 2903999090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-27-28-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227-H315-H319-H335
- Hazard Classifications
- Aquatic Chronic 2
- Precautionary statements
- P210e-P280a-P405-P501a-P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501-P261-P305+P351+P338
Chemistry & industry
Applications
Uses5-Bromo-2-chlorobenzotrifluoride may be used in chemical synthesis studies.
Upstream & downstream products
Downstream products
Related reactions
38 records
Compound notes
Loading…