Basic information
- CAS
55512-33-9- Standard SMILES
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1- InChIKey
JTZCTMAVMHRNTR-UHFFFAOYSA-N- Molecular formula
- C19H23ClN2O2S
- Average molar mass
- 378.9 g/mol
- Monoisotopic mass
- 378.11687666
Overview
Pyridate is a member of pyridazines.
Names & identifiers
- Preferred name
- Pyridate
- IUPAC
- (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate
- English name
- Pyridat
- Molecular formula
- C19H23ClN2O2S
- Molecular weight
- 378.92
Names & synonyms
Show more names
Database identifiers
- CAS
55512-33-9- PubChem CID
- 41463
- DTXSID
DTXSID2032639- ChEMBL
CHEMBL3186929- ChEBI
CHEBI:81971- UNII
- JQH131LU0A
- EC Number
- 259-686-7
- Nikkaji
- J14.345F
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 77.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 380
Experimental & physicochemical properties
Pesticides
Agrochemicals -> Pesticide active substances
Active substance -> EU Pesticides database: Approved
Herbicides
Environmental transformation -> Pesticides (parent, predecessor)
Pesticide (Pyridate) -> USDA PDB
Ionization Efficiency
Positive
2.95
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Physicochemical properties
- Melting point
- 27 ° · 27°
- Boiling point
- 0.1 · bp0.1 220°
- Density
- 20 · d20 1.555
- refractive index
- 20 · nD20 1.568
- Flash point
- 100 °C · 100 °C
- storage temp.
- 2 · 2-8°C
- pka
- -0.84 · -0.84±0.10(Predicted)
- Merck
- 13 · 13,8058
- BRN
- 759528 · 759528
- Henry's Law Constant
- 3 · 3.0×102 mol/(m3Pa) at 25℃, Barcelo and Hennion (1997)
- Major Application
- agricultureenvironmental
- InChI
- 1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3
- InChIKey
- JTZCTMAVMHRNTR-UHFFFAOYSA-N
- SMILES
- CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c2ccccc2
- LogP
- 6.84 · 6.840 (est)
- CAS DataBase Reference
- 55512 · 55512-33-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1-2
- FDA UNII
- 131 LU0A · JQH131LU0A
- NIST Chemistry Reference
- Carbonothioic acid, o-(6-chloro-3-phenyl-4-pyridazinyl) s-octyl ester(55512-33-9)
- EPA Substance Registry System
- Pyridate (55512-33-9)
- Pesticides Freedom of Information Act (FOIA)
- Pyridate
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H317-H410
- Precautionary statements
- 261 · P261-P264-P273-P280-P301+P312-P302+P352
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xi,N
- Risk Statements
- 38 · 38-43-50/53
- Safety Statements
- 24 · 24-37-60-61
- RIDADR
- 3077 · UN 3077
- WGK Germany
- 2 · 2
- RTECS
- 3880000 · FG3880000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Skin Irrit. 2Skin Sens. 1
- Toxicity
- 50 in · LD50 in male rats, female rats, mice (mg/kg): 1970, 2400, >10,000 orally; in rabbits (mg/kg): >3450 dermally; LC50 (96 hr) in carp, trout: >100, 81 mg/l (Chéroux, Moncorge)
Safety & regulation
GHS classification
GHS Classification
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Warning
H302 (54.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Regulation (EC) No 396/2005 (amended)
Pyridate is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)
01/21/EC, 2010/77/EU, Reg. (EU) 2015/1115, Reg. (EU) No 540/2011
Pyridate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Acute Tox. 4 (54.7%)
Skin irritation - category 2
Acute toxicity (Oral) - Category 4
Acute Tox. 4
Toxicology
RAIS Toxicity Values
0.2
OPP
0.11
OPP
EPA Human Health Benchmarks for Pesticides
Pyridate
0.2
1000
Children
0.11
650
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 2
- rtecs
- FG3880000
- ridadr
- UN 3077
- Toxicity
- LD50 in male rats, female rats, mice (mg/kg): 1970, 2400, >10,000 orally; in rabbits (mg/kg): >3450 dermally; LC50 (96 hr) in carp, trout: >100, 81 mg/l (Chéroux, Moncorge)
- risk_code
- 38-43-50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xi,N
- safety_code
- 24-37-60-61
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H317-H410
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Skin Irrit. 2Skin Sens. 1
- Precautionary statements
- P261-P264-P273-P280-P301+P312-P302+P352
Chemistry & industry
Uses & manufacturing
Use Classification
Herbicides
Environmental transformation -> Pesticides (parent, predecessor)
Applications
UsesPyridat, which is a herbicide used in agriculture. Pyridat has been used to control annual broadleaved weeds in sweet corn, cauliflower, broccoli and leek.
UsesHerbicide.
Upstream & downstream products
Upstream raw materials
Suppliers43 total
Additional notes
DefinitionChEBI: Pyridate is a member of pyridazines.
Related reactions
No reaction records under the current filter.
Compound notes
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