2-[(ethanesulfinyl)methyl]phenyl N-methylcarbamate

• ChemBase ID: 157987
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: CCS(=O)Cc1ccccc1OC(=O)NC
• Canonical SMILES: CNC(=O)Oc1ccccc1CS(=O)CC
• InChI: InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)
• InChIKey: OMOLDRXZKFFGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(ethanesulfinyl)methyl]phenyl N-methylcarbamate
• IUPAC Traditional name: 2-[(ethanesulfinyl)methyl]phenyl N-methylcarbamate
• Synonyms: Ethiofencarb-sulfoxide; 杀虫丹亚砜

Database IDs

• CAS Number: 53380-22-6
• MDL Number: MFCD01311809
• Beilstein Number: 1978450
• PubChem SID: 162252123; 24869429
• PubChem CID: 3035207

CALCULATED PROPERTIES

• Acid pKa: 14.770833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47518536
• LogD (pH = 7.4): 0.47518536
• Log P: 0.47518536
• Molar Refractivity: 64.7368 cm^3
• Polarizability: 25.043314 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: SL4506000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 45811

Legal Information
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