4-methanesulfinyl-3,5-dimethylphenyl N-methylcarbamate

• ChemBase ID: 156941
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: Cc1cc(cc(c1S(=O)C)C)OC(=O)NC
• Canonical SMILES: CNC(=O)Oc1cc(C)c(c(c1)C)S(=O)C
• InChI: InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)
• InChIKey: FNCMBMZOZQAWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfinyl-3,5-dimethylphenyl N-methylcarbamate
• IUPAC Traditional name: methiocarb sulfoxide
• Synonyms: 4-Methylsulfinyl-3,5-xylyl-N-methylcarbamate; Mercaptodimethur sulfoxide; Mesurol sulfoxide; Methiocarb breakdown product; Methiocarb sulfoxide; 4-甲基亚磺酰基-3,5-二甲苯基-N-氨基甲酸甲酯; 灭梭威亚砜; 灭虫威分解产物; 甲硫威亚砜; 灭虫威亚砜

Database IDs

• CAS Number: 2635-10-1
• MDL Number: MFCD00155393
• PubChem SID: 24860992; 162251078
• PubChem CID: 17521

CALCULATED PROPERTIES

• Acid pKa: 14.771813
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2308947
• LogD (pH = 7.4): 1.2308947
• Log P: 1.2308947
• Molar Refractivity: 65.2078 cm^3
• Polarizability: 24.878777 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: FC5075000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25-50/53
• Safety Statements: 45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H400
• GHS Precautionary statements: P264-P273-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H15NO3S

DETAILS

Sigma Aldrich - 34177

Legal Information
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