Basic information
- CAS
2822-50-6- Standard SMILES
Nc1ccc(OC(F)(F)F)c([N+](=O)[O-])c1- InChIKey
QXIKEFNBFUHDHK-UHFFFAOYSA-N- Molecular formula
- C7H5F3N2O3
- Average molar mass
- 222.12 g/mol
- Monoisotopic mass
- 222.02522651
Names & identifiers
- Preferred name
- 3-Nitro-4-(trifluoromethoxy)aniline
- IUPAC
- 3-nitro-4-(trifluoromethoxy)aniline
- English name
- 3-Nitro-4-(trifluoromethoxy)aniline
- Molecular formula
- C7H5F3N2O3
- Molecular weight
- 222.12
Names & synonyms
3-Nitro-4-(trifluoromethoxy)aniline2822-50-6DTXSID20346634RefChem:281298DTXCID502977065-Amino-2-(trifluoromethoxy)nitrobenzene4-(Trifluoromethoxy)-3-nitroanilineMFCD03840207SCHEMBL11302543-nitro-4-trifluoromethoxyanilineBenzenamine,3-nitro-4-(trifluoromethoxy)-3-nitro-4-trifluoromethoxy
Show more names
2-Nitro-4-Aminotrifluoromethoxybenzene3-Nitro-4-(trifluoromethoxy)aniline98%3-Nitro-4-(trifluoromethoxy)aniline, 97%Benzenamine, 3-nitro-4-(trifluoromethoxy)-3-NITRO-4-(TRIFLUOROMETHOXY)ANILINE/NOBR>5-Amino-2-(trifluoromethoxy)nitrobenzene, 4-Amino-2-nitro-alpha,alpha,alpha-trifluoroanisole
4-Amino-2-nitro-alpha,alpha,alpha-trifluoroanisoleSCHEMBL298392333-nitro-4-(trifluormethoxy)-anilineSBB064391AKOS0158333193-Nitro-4-(trifluoromethoxy)aniline #AC-9660SB76985
Database identifiers
- CAS
2822-50-6
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 81.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 241
Physicochemical properties
- Melting point
- 90 · 90-92 °C
- Boiling point
- 300 ℃/760mm · 300℃/760mm
- Density
- 1.543 · 1.543
- Flash point
- 110 ° · >110°(230°F)
- refractive index
- 1.525 · 1.5250
- storage temp.
- RT, protect from light
- form
- Solid
- pka
- 1.56 · 1.56±0.10(Predicted)
- Appearance
- Light brown to brown Solid
- CAS DataBase Reference
- 2822 · 2822-50-6(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- Hazard Note
- Irritant
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2921420090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- hazard_class
- IRRITANT-HARMFUL
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers73 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
杭州品高化工有限公司0571-87658025 · [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]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
常州安轩化工有限公司13912302692 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
上海隆盛化工有限公司
Related reactions
6 records
Compound notes
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