Basic information
- CAS
401-99-0- Standard SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])cc(C(F)(F)F)c1- InChIKey
QZADIXWDDVQVKM-UHFFFAOYSA-N- Molecular formula
- C7H3F3N2O4
- Average molar mass
- 236.1 g/mol
- Monoisotopic mass
- 236.00449107
Names & identifiers
- Preferred name
- alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene
- IUPAC
- 1,3-dinitro-5-(trifluoromethyl)benzene
- English name
- 3,5-Dinitrobenzotrifluoride
- Molecular formula
- C7H3F3N2O4
- Molecular weight
- 236.11
Names & synonyms
3,5-Dinitrobenzotrifluoride401-99-0Benzene, 1,3-dinitro-5-(trifluoromethyl)-alpha,alpha,alpha-Trifluoro-3,5-dinitrotolueneEINECS 206-935-2AI3-28908DTXSID40193142RefChem:555048DTXCID50115633206-935-21,3-dinitro-5-(trifluoromethyl)benzeneMFCD00007233
Show more names
Dinitrobenzotrifluoride3,5-DinitrobenzotrifLABOTEST-BB LT001596783,5-DINITROBENZOTRIFLORIDE3,5-DINITRO-TRIFLUOROTOLUENE3,5-Dinitrobenzotrifluoride99%3,5-Dinitrobenzotrifluoride>3,5-Dinitrobenzotrifluoride 99%
CHEMBL3808423,5-Dinitro-alpha,alpha,alpha-trifluorotolueneDUR43C87YUSCHEMBL1005841SCHEMBL1531199SCHEMBL78477653,5-Dinitrobenzotrifluoride, 99%BDBM50182126
Database identifiers
- CAS
401-99-0- PubChem CID
- 123060
- DTXSID
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 273
Physicochemical properties
- Melting point
- 47 · 47-51 °C(lit.)
- Boiling point
- 127 · 127-129 °C (9 mmHg)
- Density
- 1.6588 · 1.6588 (estimate)
- Flash point
- 110 °C · >110°C
- form
- powder to crystal
- color
- White to Amber
- BRN
- 2058079 · 2058079
- InChIKey
- QZADIXWDDVQVKM-UHFFFAOYSA-N
- CAS DataBase Reference
- 401 · 401-99-0(CAS DataBase Reference)
- NIST Chemistry Reference
- 3 · 3,5-Dinitrobenzotrifluoride(401-99-0)
- Symbol(GHS)
- 7 · GHS07,GHS02
- Signal word
- Warning
- Hazard statements
- 228 · H228-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338-P210-P240-P241-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a
- Hazard Codes
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]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationStatus: Active Update: 17-02-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/19920
Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)
Regulatory information
Regulatory InformationStatus: Active Update: 17-02-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/19920
Safety data
- wgk
- 3
Chemistry & industry
Applications
Uses3,5-Dinitrobenzotrifluoride, is a versatile building blocks in the synthesis of nitro-containing compounds. It is used in the preparation of 4-Methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]-1H-imidazole (M323715).
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]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
上海策嵘生物科技有限公司[email protected]
常州新氟化学有限公司13275212658 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Related reactions
7 records
Compound notes
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