Basic information
- CAS
6123-63-3- Standard SMILES
CC(=O)c1cnn(-c2ccccc2)c1C- InChIKey
FZEDJUVQMGBVRC-UHFFFAOYSA-N- Molecular formula
- C12H12N2O
- Average molar mass
- 200.24 g/mol
- Monoisotopic mass
- 200.09496301
Names & identifiers
- Preferred name
- 1-(5-Methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one
- IUPAC
- 1-(5-methyl-1-phenylpyrazol-4-yl)ethanone
- English name
- 4-Acetyl-5-methyl-1-phenylpyrazole
- Molecular formula
- C12H12N2O
- Molecular weight
- 200.24
Names & synonyms
1-(5-Methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-oneEINECS 228-091-4DTXSID00210142NSC 140728RefChem:426559DTXCID00132633228-091-46123-63-31-(5-Methyl-1-phenyl-1H-pyrazol-4-yl)ethanone4-acetyl-5-methyl-1-phenylpyrazole1-(5-methyl-1-phenylpyrazol-4-yl)ethanone1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-1-ethanone
Show more names
BUTTPARK 37\08-424-Acetyl-5-methyl-1-phenylpyrazole,97%METHYL 5-METHYL-1-PHENYLPYRAZOLE-4-YL KETONEJR-8751, 4-Acetyl-5-methyl-1-phenylpyrazole, 97%
4-Acetyl-5-methyl-1-phenyl-1H-pyrazoleMFCD000207331-(5-methyl-1-phenyl-pyrazol-4-yl)ethanoneNSC-140728Ethanone, 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-Methyl 5-methyl-1-phenyl-4-pyrazolyl ketoneNSC140728Maybridge1_003233
Database identifiers
- CAS
6123-63-3- PubChem CID
- 80207
- DTXSID
DTXSID00210142- ChEMBL
CHEMBL1448664
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 34.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- Melting point
- 103 · 103-105°C
- Boiling point
- 328.9 · 328.9±22.0 °C(Predicted)
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- pka
- -2.18 · -2.18±0.10(Predicted)
- CAS DataBase Reference
- 6123 · 6123-63-3(CAS DataBase Reference)
- 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
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- 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 (88.4%): 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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (88.4%)
Safety data
- hs_code
- 2933199090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers23 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [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]
山东李比希生物医药科技有限公司17866677155 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
天津泛德科技发展有限公司15620920485; 15620920485 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
山东利腾生物科技有限公司15020019777 18663721413 · [email protected]
上海药禾平生物医药科技有限公司57540919 13120888836 · [email protected]
Related reactions
1 records
Compound notes
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