Metsulfovax

HCID 88916

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Basic information

CAS: 21452-18-6
Standard SMILES: Cc1nc(C)c(C(=O)Nc2ccccc2)s1
InChIKey: UDSJPFPDKCMYBD-UHFFFAOYSA-N
Molecular formula: C12H12N2OS
Average molar mass: 232.3 g/mol
Monoisotopic mass: 232.067034

Overview

Metsulfovax is an anilide and an anilide fungicide.

Names & identifiers

Preferred name: Metsulfovax
IUPAC: 2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide
English name: 2,4-Dimethyl-N-phenyl-5-thiazolecarboxamide
Molecular formula: C12H12N2OS
Molecular weight: 232.3

Names & synonyms

Metsulfovax21452-18-62,4-Dimethyl-N-phenyl-5-thiazolecarboxamideMetsulfovax [ISO]SF9FKV756S2,4-dimethyl-1,3-thiazole-5-carboxanilideUNII-SF9FKV756SBRN 08833375-Thiazolecarboxanilide, 2,4-dimethyl-G 696DTXSID501757325-Thiazolecarboxamide, 2,4-dimethyl-N-phenyl-

Show more names

G-6962,4-Dimethyl-5-(N-phenylcarbamoyl)thiazole

2,4-Dimethyl-1,3-thiazole-5-carboxanilide (IUPAC)RefChem:158408DTXCID40982232,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamideSCHEMBL23602MLS000109457SCHEMBL2519126CHEMBL1532607

Database identifiers

CAS: 21452-18-6
PubChem CID: 88916
DTXSID: DTXSID50175732
ChEMBL: CHEMBL1532607
ChEBI: CHEBI:82075
UNII: SF9FKV756S
EC Number: 830-044-3
Nikkaji: J10.785I

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 70.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 253

Experimental & physicochemical properties

Pesticides · 2 items

Fungicides

Active substance -> EU Pesticides database: Not approved

LogP1.08

Physicochemical properties

Melting point: 141 °C · 141°C
Boiling point: 305.4 · 305.4±30.0 °C(Predicted)
Density: 1.2052 · 1.2052 (rough estimate)
refractive index: 1.74 · 1.7400 (estimate)
pka: 12.24 · 12.24±0.70(Predicted)
Water Solubility: 2.454 g/L · 2.454g/L(25 ºC)
Henry's Law Constant: 9.2 · 9.2×105 mol/(m3Pa) at 25℃, Ebert et al. (2023)
FDA UNII: 9 FKV756S · SF9FKV756S
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H302-H335-H412
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P273-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory Information2002/2076

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H302-H335-H412
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P273-P501