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

• ChemBase ID: 90342
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: O(c1c(cccc1)CSCC)C(=O)NC
• Canonical SMILES: CCSCc1ccccc1OC(=O)NC
• InChI: InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)
• InChIKey: HEZNVIYQEUHLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(ethylsulfanyl)methyl]phenyl N-methylcarbamate
• IUPAC Traditional name: ethiofencarb
• Synonyms: Carbamic acid; methyld; 2-(ethylthiomethyl)phenyl esterd; Cronetond; Ethiofencarbd; ethiophencarbed; Ethiophencarpd; HOX 1901d; Phenod; 2-?(ethylthio)methyld; methylcarbamated; 2-(ethylthio)methyld; methylcarbamate (9CI); Ethiofencarb; 2-[(Ethylthio)methyl]phenyl N-methylcarbamate; Ethiofencarb; 杀虫丹

Database IDs

• CAS Number: 29973-13-5
• EC Number: 249-981-9
• MDL Number: MFCD00055463
• Beilstein Number: 2973224
• PubChem SID: 24868964; 24899151; 162077159
• PubChem CID: 34766
• Chemspider ID: 31991
• Wikipedia Title: Ethiofencarb

CALCULATED PROPERTIES

• Acid pKa: 14.771015
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.594696
• LogD (pH = 7.4): 2.594696
• Log P: 2.594696
• Molar Refractivity: 63.0571 cm^3
• Polarizability: 24.472101 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless crystals
• Melting Point: 33.4°C
• Boiling Point: Decomposes upon distillation
• Density: 1.231 g/cm^3 (20 °C)
• Vapor Pressure: 0.94 mPa

Safety Information

• Storage Warning: Harmful
• RTECS: FC2628000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61; Harmful hazard code.gif
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• Main Hazard: Toxic if swallowed
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C11H15NO2S

DETAILS

Sigma Aldrich - 45475

Legal Information
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