Basic information
- CAS
142818-03-9- Standard SMILES
O=C(O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F- InChIKey
FGHNILTUXGDLKS-UHFFFAOYSA-N- Molecular formula
- C11H6F3N3O4
- Average molar mass
- 301.18 g/mol
- Monoisotopic mass
- 301.03104017
Names & identifiers
- Preferred name
- 1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
- IUPAC
- 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
- English name
- 1-(4-Nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
- Molecular formula
- C11H6F3N3O4
- Molecular weight
- 301.18
Names & synonyms
142818-03-91-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acidDTXSID20350953RefChem:74538DTXCID90302020624-511-91-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acidMFCD00173867Maybridge1_003970SCHEMBL2077594HMS552M10FGHNILTUXGDLKS-UHFFFAOYSA-N
Show more names
BUTTPARK 33\06-15TIMTEC-BB SBB0012361-(4-Nitrophenyl)-5-(trifluoromethyl)pyrazole-1-(4-Nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylicacid97%1-(4-Nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid 97%1H-Pyrazole-4-carboxylic acid, 1-(4-nitrophenyl)-5-(trifluoromethyl)-
5-(Trifluoromethyl)-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acidSBB001236AKOS009158218PS-10385ST057509DB-017379CS-0204596G84242
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 418
Physicochemical properties
- Melting point
- 199 · 199-203 °C
- Boiling point
- 452.6 · 452.6±45.0 °C(Predicted)
- Density
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- pka
- 2.61 · 2.61±0.36(Predicted)
- form
- solid
- InChI
- 1S/C11H6F3N3O4/c12-11(13,14)9-8(10(18)19)5-15-16(9)6-1-3-7(4-2-6)17(20)21/h1-5H,(H,18,19)
- InChIKey
- FGHNILTUXGDLKS-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cnn(-c2ccc(cc2)[N+]([O-])=O)c1C(F)(F)F
- CAS DataBase Reference
- 142818 · 142818-03-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 a-P304+P340-P405-P501a-P261-P305+P351+P338 · P280a-P304+P340-P405-P501a-P261-P305+P351+P338
- PPE
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
H302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (90.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 2933199090
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280a-P304+P340-P405-P501a-P261-P305+P351+P338
Chemistry & industry
Suppliers25 total
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
菏泽博纳医药科技有限公司15865805009 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
陕西麟邦实业有限公司17709134430 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…