Basic information
- CAS
54962-75-3- Standard SMILES
Nc1cc(Br)cc(C(F)(F)F)c1- InChIKey
HJTLKVYOWNTDPF-UHFFFAOYSA-N- Molecular formula
- C7H5BrF3N
- Average molar mass
- 240.02 g/mol
- Monoisotopic mass
- 238.95574592
Names & identifiers
- Preferred name
- 3-Bromo-5-(trifluoromethyl)aniline
- IUPAC
- 3-bromo-5-(trifluoromethyl)aniline
- English name
- 3-Amino-5-bromobenzotrifluoride
- Molecular formula
- C7H5BrF3N
- Molecular weight
- 240.02
Names & synonyms
3-Bromo-5-(trifluoromethyl)aniline54962-75-3EINECS 259-412-6DTXSID80203491RefChem:498828DTXCID80125982259-412-63-Amino-5-bromobenzotrifluoride3-bromo-5-trifluoromethylaniline3-Bromo-5-trifluoromethyl-phenylamine3-BROMO-5-AMINOBENZOTRIFLUORIDEMFCD00236205
Show more names
afoxolaner-0093-Amino-5-bromobenzoNilotinib Impurity 40afoxolaner Impurity 12Nilotinib Bromo Impurity3-Amino-5-bromobenzotrifL3-amino-5-bromotrifluorotoluene
Benzenamine, 3-bromo-5-(trifluoromethyl)-3-BROMO-5-(TRIFLUOROMETHYL)BENZENAMINE3-Bromo-5-(trifluoromethyl)phenylamineSCHEMBL1346903-bromo-5-trifluoromethyl-aniline3-?Amino-?5-?bromobenzotrifluorid?eAKOS005063748PS-7591
Database identifiers
- CAS
54962-75-3- PubChem CID
- 2735880
- DTXSID
DTXSID80203491- UNII
- 7LQ4G2QG6G
- EC Number
- 259-412-6
- Nikkaji
- J326.712A
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 159
Physicochemical properties
- Boiling point
- 220 · 220-223 °C (lit.)
- Density
- 1.697 g/mL · 1.697 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.528(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 2.3 · 2.30±0.10(Predicted)
- form
- Liquid
- color
- Colorless to yellow
- InChI
- InChI=1S/C7H5BrF3N/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3H,12H2
- InChIKey
- HJTLKVYOWNTDPF-UHFFFAOYSA-N
- SMILES
- C1(N)=CC(C(F)(F)F)=CC(Br)=C1
- CAS DataBase Reference
- 54962 · 54962-75-3(CAS DataBase Reference)
- FDA UNII
- 7 LQ4G2QG6G · 7LQ4G2QG6G
- UNSPSC Code
- 12352100 · 12352100
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (16.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (16.3%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29214300
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Description3-Amino-5-bromobenzotrifluoride is an organic synthetic reagent or pharmaceutical intermediate component used in the synthesis of other organic compounds such as 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline, fluorinated 2-benzylphthalazine-1 (2H)-one, 1-phthalazinamine and 1-alkoxy/benzyloxyphthalazine derivatives. It can also be used to prepare the targeted anti-cancer drug Nilotinib, which can be used to treat chronic granulocytic leukaemia (CML).
Uses3-Amino-5-bromobenzotrifluoride may be used in the synthesis of 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline.
Upstream & downstream products
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Related reactions
104 records
Compound notes
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