Basic information
- CAS
1483-54-1- Standard SMILES
N#Cc1cccc(C(F)(F)F)c1N- InChIKey
UHOSMRSMWHLHJO-UHFFFAOYSA-N- Molecular formula
- C8H5F3N2
- Average molar mass
- 186.13 g/mol
- Monoisotopic mass
- 186.04048282
Names & identifiers
- Preferred name
- 2-Amino-3-(trifluoromethyl)benzonitrile
- IUPAC
- 2-amino-3-(trifluoromethyl)benzonitrile
- English name
- 2-Amino-3-trifluoromethylbenzonitrile
- Molecular formula
- C8H5F3N2
- Molecular weight
- 186.13
Names & synonyms
58458-14-32-amino-3-(trifluoromethyl)benzonitrileRefChem:85109DTXCID401362039675-626-6DTXSID109333702-amino-3-trifluoromethylbenzonitrileMFCD04972665Benzonitrile, 2-amino-3-(trifluoromethyl)-2-amino-3-(trifluoromethyl)-benzonitrileSCHEMBL36578632-cyano-6-trifluoromethylaniline
Show more names
2-Amino-3-(trifluoromethyl)benzonitrile98%2-Amino-3-(trifluoromethyl)benzonitrile 98%
DTXSID701365963CL8138SBB0644632-amino-3-trifluoromethyl-benzonitrileAKOS005256313AC-2319PS-8482SY064176
Database identifiers
- CAS
1483-54-1、58458-14-3- PubChem CID
- 73868
- DTXSID
DTXSID701365963- EC Number
- 675-626-6
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Melting point
- 62 · 62-65 °C
- Boiling point
- 263.9 · 263.9±40.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- form
- Solid
- pka
- -1.32 · -1.32±0.10(Predicted)
- Appearance
- Light yellow to yellow Solid
- InChI
- InChI=1S/C8H5F3N2/c9-8(10,11)6-3-1-2-5(4-12)7(6)13/h1-3H,13H2
- InChIKey
- UHOSMRSMWHLHJO-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=CC(C(F)(F)F)=C1N
- CAS DataBase Reference
- 58458 · 58458-14-3(CAS DataBase Reference)
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 330 · H330-H314-H227-H290
- Precautionary statements
- 501 · P501-P260-P210-P234-P271-P264-P280-P284-P370+P378-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P233-P403+P235-P406-P405
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- 3439
- hs_code
- 2926907090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Hazard statements
- H330-H314-H227-H290
- Precautionary statements
- P501-P260-P210-P234-P271-P264-P280-P284-P370+P378-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P233-P403+P235-P406-P405
Chemistry & industry
Applications
Uses2-Amino-3-trifluoromethylbenzonitrile is a useful intermediate for the preparation of chloro and trifluoromethyl derivatives of benzisothiazoles.
Suppliers87 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
上海策嵘生物科技有限公司[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
Nanjing Fred Technology Co., Ltd+86-25-84696168 +86-15380713688 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.
Related reactions
2 records
Compound notes
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