Basic information
- CAS
58011-68-0- Standard SMILES
Cc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(Cl)cc3Cl)c(C)nn2C)cc1- InChIKey
ASRAWSBMDXVNLX-UHFFFAOYSA-N- Molecular formula
- C19H16Cl2N2O4S
- Average molar mass
- 439.3 g/mol
- Monoisotopic mass
- 438.02078335
Overview
Pyrazolynate is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 4 and 5 by 2,4-dichlorobenzoyl and p-tosyloxy groups, respectively. It is an obsolete proherbicide (via hydrolysis of the tosylate group to afford the corresponding 5-hydroxypyrazole), that was used to control weeds in rice paddy fields. It has a role as a proherbicide, a carotenoid biosynthesis inhibitor, an agrochemical and an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a dichlorobenzene, a member of pyrazoles, an aromatic ketone and a tosylate ester.
Names & identifiers
- Preferred name
- Pyrazolynate
- IUPAC
- [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate
- English name
- Pyrazolate
- Molecular formula
- C19H16Cl2N2O4S
- Molecular weight
- 439.31
Names & synonyms
Show more names
Database identifiers
- CAS
58011-68-0- PubChem CID
- 42619
- DTXSID
DTXSID1058133- ChEBI
CHEBI:8657- UNII
- W6095Q94N6
- EC Number
- 611-609-1
- Nikkaji
- J1.089H
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 86.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 663
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 118 · 118~122℃
- Boiling point
- 610.7 · 610.7±55.0 °C(Predicted)
- Density
- 1.2815 · 1.2815 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- 0 · 0-6°C
- pka
- -1.53 · -1.53±0.10(Predicted)
- CAS DataBase Reference
- 58011 · 58011-68-0(CAS DataBase Reference)
- FDA UNII
- 6095 Q94N6 · W6095Q94N6
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 332 · H332
- Precautionary statements
- 261 · P261-P271-P304+P340-P312
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20
Safety & regulation
GHS classification
GHS Classification
Warning
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P271, P304+P340, and P317 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Not Classified
Warning
Hazard information
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute toxicity (Inhalation: Dusts and mists) - Category 4
Safety data
- risk_code
- 20
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H332
- Precautionary statements
- P261-P271-P304+P340-P312
Chemistry & industry
Applications
UsesPyrazolynate is a 4-benzoyl pyrazole molecule used for the selective control of annual and some perennial grass and broadleaf weeds in paddy rice in the Far East (as Sanbird) (20).
Upstream & downstream products
Upstream raw materials
Suppliers24 total
Additional notes
DefinitionChEBI: Pyrazolynate is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 4 and 5 by 2,4-dichlorobenzoyl and p-tosyloxy groups, respectively. It is an obsolete proherbicide (via hydrolysis of the tosylate group to afford the corresponding 5-hydroxypyrazole), that was used to control weeds in rice paddy fields. It has a role as a proherbicide, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of pyrazoles, a tosylate ester, an aromatic ketone and a dichlorobenzene.
Related reactions
No reaction records under the current filter.
Compound notes
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