3H-Pyrazol-3-one, 2-(2-chlorophenyl)-2,4-dihydro-5-methyl-
Basic information
- CAS
14580-22-4- Standard SMILES
CC1=NN(c2ccccc2Cl)C(=O)C1- InChIKey
CWESERWNUIUBJU-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-(2-chlorophenyl)-2,4-dihydro-5-methyl-
- IUPAC
- 2-(2-chlorophenyl)-5-methyl-4H-pyrazol-3-one
- English name
- 1-(2-Chlorophenyl)-3-methyl-2-pyrazolin-5-one
- Molecular formula
- C10H9ClN2O
- Molecular weight
- 208.64
Names & synonyms
14580-22-43H-Pyrazol-3-one, 2-(2-chlorophenyl)-2,4-dihydro-5-methyl-1-(2-Chlorophenyl)-3-methyl-5-pyrazoloneEINECS 238-623-72-(2-Chlorophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-oneDTXSID3065790RefChem:505787DTXCID8034744238-623-71-(2-Chlorophenyl)-3-methyl-2-pyrazolin-5-one1-(2-Chlorophenyl)-3-methyl-1H-pyrazol-5(4H)-one2-(2-Chlorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
Show more names
AKOS B028754o-chloropyrazoloneTIMTEC-BB SBB003461LABOTEST-BB LT004524135-chloro-4-(phenylmethyl)-3-pyrazolone1-(O-CHLOROPHENYL)-3-METHYL-5-PYRAZOLONE1-(2-CHLOROPHENYL)-3-METHYL-2-PYRAZOLIN&1-(2'-CHLOROPHENYL)-3-METHYL-5-PYRAZOLONE
2-(2-chlorophenyl)-5-methyl-4H-pyrazol-3-oneChlorophenylmethylpyrazoloneMFCD00043809AKOS001034474AS-47236EN300-01279F12773Z50146565
Database identifiers
- CAS
14580-22-4- PubChem CID
- 84534
- DTXSID
DTXSID3065790- EC Number
- 238-623-7
- Nikkaji
- J182.610G
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
- 277
Physicochemical properties
- Melting point
- 193 · 193-197 °C (lit.)
- Boiling point
- 361.6 · 361.6±25.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 2.05 · 2.05±0.50(Predicted)
- form
- powder to crystal
- color
- White to Orange to Green
- InChI
- 1S/C10H9ClN2O/c1-7-6-10(14)13(12-7)9-5-3-2-4-8(9)11/h2-5H,6H2,1H3
- InChIKey
- CWESERWNUIUBJU-UHFFFAOYSA-N
- SMILES
- CC1=NN(C(=O)C1)c2ccccc2Cl
- CAS DataBase Reference
- 14580 · 14580-22-4(CAS DataBase Reference)
- EPA Substance Registry System
- 3 H-Pyrazol-3-one, · 3H-Pyrazol-3-one, 2-(2-chlorophenyl)-2,4-dihydro-5-methyl- (14580-22-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory Information3H-Pyrazol-3-one, 2-(2-chlorophenyl)-2,4-dihydro-5-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 1
- tsca
- TSCA listed
- hs_code
- 2933.19.4300
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3H-Pyrazol-3-one, 2-(2-chlorophenyl)-2,4-dihydro-5-methyl-: ACTIVE
Applications
Uses1-(2-Chlorophenyl)-3-methyl-2-pyrazolin-5-one may be used in the preparation of 1-(2-chlorophenyl)-3-methylchromeno[2,3-c]pyrazol-4(1H)-one, a heterocyclic analog of xanthone.
Upstream & downstream products
Downstream products
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Related reactions
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Compound notes
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