3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-(4-nitrophenyl)-

HCID 80816

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

3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-(4-nitrophenyl)-2-Pyrazolin-5-one, 3-methyl-1-(p-nitrophenyl)-3-Methyl-1-(4-nitrophenyl)-5-pyrazoloneAI3-61060DTXSID7064312EINECS 229-018-9NSC 15353RefChem:505779DTXCID30441782-Pyrazolin-5-one, 3-methyl-1-(p-nitrophenyl)-(8CI)229-018-96402-09-1
Show more names
COUPLER 2BAKOS AUF21111-(P-NITROPHENYL)-3-METHYL-5-PYRAZOLONE1-(4-Nitrophenyl)-3-methyl-5-pyrazolone1-(4-Nitrophenyl)-3-methyl-5-pyrazolone>3-Methyl-1-(p-nitrophenyl)-5(4H)-pyrazolone1-(4-Nitrophenyl)-3-methyl-5(4H)-pyrazolone5-methyl-2-(4-nitrophenyl)-3-pyrazol-2-iumone
5-Methyl-2-(4-nitrophenyl)-2,4-dihydro-3H-pyrazol-3-one5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-oneMFCD00020751MLS0026384253-methyl-1-(4-nitrophenyl)-1H-pyrazol-5(4H)-oneNSC-153531-(4-nitrophenyl)-3-methyl-2-pyrazolin-5-one3-methyl-1-(4-nitrophenyl)-2-pyrazolin-5-one

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

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

Safety & regulation

GHS classification

GHS Classification · 6 items

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 InformationStatus: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25605
Hazard Classes and CategoriesAcute Tox. 4 (84.4%);Skin Sens. 1 (84.4%)

Regulatory information

Regulatory InformationStatus: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25605

Safety data

tsca
TSCA listed
hs_code
2933.19.4300
risk_code
22
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xn

Chemistry & industry

Uses & manufacturing

General Manufacturing Information3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-(4-nitrophenyl)-: INACTIVE

Suppliers45 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

Related reactions

4 records

Compound notes

Loading…