Basic information
- CAS
20583-31-7- Standard SMILES
O=[N+]([O-])c1ccc(-c2ccn[nH]2)cc1- InChIKey
IPIYADCDDIUVPS-UHFFFAOYSA-N- Molecular formula
- C9H7N3O2
- Average molar mass
- 189.17 g/mol
- Monoisotopic mass
- 189.05382648
Names & identifiers
- Preferred name
- 3-(4-Nitrophenyl)-1H-pyrazole
- IUPAC
- 5-(4-nitrophenyl)-1H-pyrazole
- English name
- 3-(4-Nitrophenyl)pyrazole
- Molecular formula
- C9H7N3O2
- Molecular weight
- 189.17
Names & synonyms
3-(4-nitrophenyl)-1H-pyrazole20583-31-73-(4-Nitrophenyl)pyrazole1H-PYRAZOLE, 3-(4-NITROPHENYL)-K0B6P40GV5UNII-K0B6P40GV5DTXSID10371814RefChem:92485DTXCID70322847IPIYADCDDIUVPS-UHFFFAOYSA-N5-(4-nitrophenyl)-1H-pyrazoleMFCD00665859
Show more names
BUTTPARK 15\04-543-(4-nitrophenyl)-2H-pyrazole3-(4-Nitrophenyl)-1H-pyrazole,97%3-(4-nitrophenyl)-1H-pyrazole - [AC80027]JR-8740, 3-(4-Nitrophenyl)-1H-pyrazole, 97%
3-(4-nitro-phenyl)-1h-pyrazole5-(4-NITROPHENYL)PYRAZOLE5-(4-Nitro-phenyl)-1H-pyrazolep-nitrophenylpyrazole3-(4-nitrophenyl)-pyrazoleCHEMBL264950SCHEMBL3014712SCHEMBL4306926
Database identifiers
- CAS
20583-31-7- PubChem CID
- 2737071
- DTXSID
DTXSID10371814- ChEMBL
CHEMBL264950- UNII
- K0B6P40GV5
- EC Number
- 670-645-6
- Nikkaji
- J3.146.331I、J880.971B
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 74.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 209
Physicochemical properties
- Melting point
- 195 · 195-197
- Boiling point
- 430 · 430.0±20.0 °C(Predicted)
- Density
- 1.369 · 1.369±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder
- pka
- 12 · 12.00±0.10(Predicted)
- color
- Orange
- CAS DataBase Reference
- 20583 · 20583-31-7(CAS DataBase Reference)
- FDA UNII
- 0 B6P40GV5 · K0B6P40GV5
- 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
- HazardClass
- IRRITANT
- HS Code
- 2933199090 · 2933199090
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+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 6 reports by companies from 3 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
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)；Acute Tox. 4 (33.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (33.3%)；STOT SE 3 (100%)
Safety data
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
Chemistry & industry
Suppliers47 total
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
Suzhou Victorypharm Co.,Ltd.+86-13916956214 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
苏州维塔力生物医药有限公司512-68242903 13916956214 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
苏州岚云医药科技有限公司2332782371 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
Related reactions
12 records
Compound notes
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