Basic information
- CAS
13024-90-3- Standard SMILES
CC1=NN(c2ccc(Cl)cc2)C(=O)C1- InChIKey
WHIXQFSPEDIMGL-UHFFFAOYSA-N- Molecular formula
- C10H9ClN2O
- Average molar mass
- 208.64 g/mol
- Monoisotopic mass
- 208.0403406
Names & identifiers
- Preferred name
- 3H-Pyrazol-3-one, 2-(4-chlorophenyl)-2,4-dihydro-5-methyl-
- IUPAC
- 2-(4-chlorophenyl)-5-methyl-4H-pyrazol-3-one
- English name
- 1-(4-Chlorophenyl)-3-methyl-2-pyrazolin-5-one
- Molecular formula
- C10H9ClN2O
- Molecular weight
- 208.64
Names & synonyms
13024-90-33H-Pyrazol-3-one, 2-(4-chlorophenyl)-2,4-dihydro-5-methyl-EINECS 235-884-92-(4-Chlorophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-oneDTXSID8065325RefChem:505789DTXCID5033961235-884-91-(4-Chlorophenyl)-3-methyl-2-pyrazolin-5-one2-(4-chlorophenyl)-5-methyl-4H-pyrazol-3-one1-(4'-Chlorophenyl)-3-methyl-5-pyrazoloneMFCD00043814
Show more names
AKOS BBS-00004514p-Chloropyrazolone3-Methyl-N-(4'-chlorophenyl)pyrazolone1-(P-CHLOROPHENYL)-3-METHYL-5-PYRAZOLONE1-(4-CHLOROPHENYL)-3-METHYL-5-PYRAZOLON&3-Methyl-1-(4-chlorophenyl)-5-pyrazolone3-Methyl-N-(4'-chlorophenyl)-5-pyrazolone
1-(4-Chlorophenyl)-3-methyl-5-pyrazolone2-(4-chlorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one2-(4-Chloro-phenyl)-5-methyl-2,4-dihydro-pyrazol-3-one1-(4-chlorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one1-(4-chlorophenyl)-3-methyl-1H-pyrazol-5(4H)-oneCBMicro_016393Cambridge id 5303531MLS000710891
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 269
Experimental & physicochemical properties
Solubility26 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 167 · 167-171 °C(lit.)
- Boiling point
- 382.8 · 382.8±25.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 2.18 · 2.18±0.50(Predicted)
- form
- powder to crystal
- color
- White to Light yellow to Light orange
- CAS DataBase Reference
- 13024 · 13024-90-3(CAS DataBase Reference)
- EPA Substance Registry System
- 3 H-Pyrazol-3-one, · 3H-Pyrazol-3-one, 2-(4-chlorophenyl)-2,4-dihydro-5-methyl- (13024-90-3)
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29331990 · 29331990
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 ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29331990
- safety_code
- 24/25
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3H-Pyrazol-3-one, 2-(4-chlorophenyl)-2,4-dihydro-5-methyl-: INACTIVE
Applications
Uses1-(4-Chlorophenyl)-3-methyl-2-pyrazolin-5-one is used as an intermediate in dyes, pigments, pharmaceuticals, and pesticides. Primarily used as a coupling component in the organic synthesis of Acid Orange 87, 88, and other varieties. Also used as an intermediate in neutral dyes to manufacture Neutral Brilliant Yellow 3GL, Neutral Orange RL, Neutral Dark Brown BRL, etc.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers84 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司
Related reactions
5 records
Compound notes
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