Basic information
- CAS
6402-09-1- Standard SMILES
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1- InChIKey
MYPAMGFTHVEING-UHFFFAOYSA-N- Molecular formula
- C10H9N3O3
- Average molar mass
- 219.2 g/mol
- Monoisotopic mass
- 219.06439116
Names & identifiers
- Preferred name
- 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-(4-nitrophenyl)-
- IUPAC
- 5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
- English name
- 1-(4-Nitrophenyl)-3-methyl-5-pyrazolone
- Molecular formula
- C10H9N3O3
- Molecular weight
- 219.2
Names & synonyms
Show more names
Database identifiers
- CAS
6402-09-1- PubChem CID
- 80816
- DTXSID
DTXSID7064312- ChEMBL
CHEMBL220283- UNII
- B9SDZ9U3E8
- EC Number
- 229-018-9
- Nikkaji
- J40.181A
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 78.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 340
Physicochemical properties
- Melting point
- 220 · 220-225 °C
- Boiling point
- 360 °C · 360°C (rough estimate)
- Density
- 1.3284 · 1.3284 (rough estimate)
- refractive index
- 1.483 · 1.4830 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 1.56 · 1.56±0.50(Predicted)
- color
- White to Amber
- CAS DataBase Reference
- 6402 · 6402-09-1(CAS DataBase Reference)
- FDA UNII
- 9 SDZ9U3E8 · B9SDZ9U3E8
- EPA Substance Registry System
- 3 H-Pyrazol-3-one, · 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-(4-nitrophenyl)- (6402-09-1)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H317
- Precautionary statements
- 261 · P261-P264-P270-P272-P280-P301+P312-P302+P352-P321-P330-P333+P313-P363-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- TSCA
- TSCA listed
- HS Code
- 2933.19 · 2933.19.4300
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 15.6% (7 of 45) of reports.
Warning
H302 (84.4%): Harmful if swallowed [Warning Acute toxicity, oral];H317 (84.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 7 of 45 reports by companies.;There is 1 notification provided by 38 of 45 reports by companies with hazard statement code(s).;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 information
Safety data
- tsca
- TSCA listed
- hs_code
- 2933.19.4300
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H302-H317
- REACH Registrations
- Active
- Precautionary statements
- P261-P264-P270-P272-P280-P301+P312-P302+P352-P321-P330-P333+P313-P363-P501
Chemistry & industry
Uses & manufacturing
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers45 total
Related reactions
Compound notes
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