3,5-dimethyl-4-(methylsulfanyl)phenyl N-methylcarbamate

• ChemBase ID: 128314
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: O=C(Oc1cc(c(SC)c(c1)C)C)NC
• Canonical SMILES: CNC(=O)Oc1cc(C)c(c(c1)C)SC
• InChI: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
• InChIKey: YFBPRJGDJKVWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-(methylsulfanyl)phenyl N-methylcarbamate
• IUPAC Systematic name: 3,5-Dimethyl-4-(methylsulfanyl)phenyl N-methylcarbamate
• IUPAC Traditional name: grandslam
• Synonyms: Mercaptodimethur; Methiocarb; Methiocarb; Mercaptodimethur; Methiocarb; 灭虫威; 甲硫威; 甲硫威; 灭虫威

Database IDs

• CAS Number: 2032-65-7
• EC Number: 217-991-2
• MDL Number: MFCD00055450
• Beilstein Number: 1881431
• PubChem SID: 162222622
• PubChem CID: 16248
• CHEBI ID: 38508
• CHEMBL: 1076495
• Chemspider ID: 15417
• KEGG ID: C18651
• MeSH Name: Methiocarb
• Wikipedia Title: Methiocarb

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.1256971
• Log P: 3.1256971
• Molar Refractivity: 63.6051 cm^3
• Polarizability: 24.301805 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.77196
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1256971

PROPERTIES

Safety Information

• RTECS: FC5775000
• 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: 22-37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• Main Hazard: Skin irritant, carcinogenic, neurotoxin
• GHS Hazard statements: H301-H410
• GHS Precautionary statements: P273-P301 + P310-P501; P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C11H15NO2S

DETAILS

Sigma Aldrich - 36152

Legal Information
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