Basic information
- CAS
66952-49-6- Standard SMILES
CNC(=O)Sc1ccc(OS(C)(=O)=O)cc1- InChIKey
IXJOSTZEBSTPAG-UHFFFAOYSA-N- Molecular formula
- C9H11NO4S2
- Average molar mass
- 261.3 g/mol
- Monoisotopic mass
- 261.01294983
Overview
Methasulfocarb is a monothiocarbamic ester that is phenyl methanesulfonate in which the hydrogen at position 4 is replaced by a (methylcarbamoyl)sulfanediyl group. It is a fungicide used for the treatment of a range of fungal diseases in rice. It is a methanesulfonate ester and a monothiocarbamic ester.
Names & identifiers
- Preferred name
- Methasulfocarb
- IUPAC
- [4-(methylcarbamoylsulfanyl)phenyl] methanesulfonate
- English name
- Methasulfocarb
- Molecular formula
- C9H11NO4S2
- Molecular weight
- 261.32
Names & synonyms
Methasulfocarb66952-49-6KayabestMethasulfocarb [ISO]BRN 2219123NK-191UNII-KWW71T2ANCKWW71T2ANCCarbamothioic acid, methyl-, S-(4-((methylsulfonyl)oxy)phenyl) esterS-4-(mesyloxy)phenyl methyl(thiocarbamate)4-[(methylcarbamoyl)sulfanyl]phenyl methanesulfonateS-(4-Methylsulfonyloxyphenyl)-N-methylthiocarbamate
Show more names
METHANSULFOCARBMethasulfocarb SolutionMethasulfocarb, 10 mM in DMSOFungal,Methasulfocarb,Inhibitor,inhibitMethasulfocarb Solution in Acetonitrile4-((MethylcarbaMoyl)thio)phenyl Methanesulfonate
DTXSID9058155CHEBI:81933Methylcarbamothioic acid S-(4-((methylsulfonyl)oxy)phenyl) esterS-[4-[(methylsulfonyl)oxy]phenyl] N-methylcarbamothioateS-[4-(methanesulfonyloxy)phenyl] methylcarbamothioateS-(4-((METHYLSULFONYL)OXY)PHENYL) N-METHYLCARBAMOTHIOATE4-((methylcarbamoyl)sulfanyl)phenyl methanesulfonateS-(4-(methanesulfonyloxy)phenyl) methylcarbamothioate
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 328
Physicochemical properties
- Melting point
- 137 °C · 137 °C
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 12.44 · 12.44±0.46(Predicted)
- BRN
- 2219123 · 2219123
- Major Application
- agricultureenvironmental
- InChI
- 1S/C9H11NO4S2/c1-10-9(11)15-8-5-3-7(4-6-8)14-16(2,12)13/h3-6H,1-2H3,(H,10,11)
- InChIKey
- IXJOSTZEBSTPAG-UHFFFAOYSA-N
- SMILES
- CNC(=O)Sc1ccc(OS(C)(=O)=O)cc1
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 71 T2ANC · KWW71T2ANC
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 6 · GHS06,GHS09
- Signal word
- Danger
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (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. Each notification may be associated with multiple companies.
Danger
H301: Toxic if swallowed [Danger Acute toxicity, oral]
Hazard information
Hazard Classes and Categories
Acute Tox. 3 (100%)
Acute toxicity (Oral) - Category 3
Safety data
- wgk
- 2
- ridadr
- UN2811 - class 6.1 - PG 3 - EHS - Toxic solids, organic, n.o.s., HI: all
- risk_code
- 25-51/53
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS09
- hazard_code
- T,N
- safety_code
- 45-61
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301-H411
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 2
- Precautionary statements
- P273-P301+P310+P330
Chemistry & industry
Applications
UsesMethasulfocarb is a fungicide used in the treatment of bacterial seedling rot of rice.
Suppliers26 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
天津阿尔塔科技有限公司022-6537-8550 15522853686 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
北京建强伟业科技有限公司（FUSION弗珍试剂品牌）0531-88924771 15614660963 · [email protected]
嘉兴市德亿化工有限公司0573-85866609 13325730825 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
爱必信（上海）生物科技有限公司13761418683 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Related reactions
3 records
Compound notes
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