N,N-diethyl{[(4-chlorophenyl)methyl]sulfanyl}formamide

• ChemBase ID: 126065
• Molecular Formular: C12H16ClNOS
• Molecular Mass: 257.77954
• Monoisotopic Mass: 257.06411282
• SMILES: Clc1ccc(cc1)CSC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
• InChI: InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3
• InChIKey: QHTQREMOGMZHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl{[(4-chlorophenyl)methyl]sulfanyl}formamide
• IUPAC Traditional name: saturno
• Synonyms: Thiobencarb; Saturb; Bolero; Benthiocarb; Benthiocarb; Thiobencarb; Benthiocarb; 灭草丹; 禾草丹; 禾草丹; 灭草丹

Database IDs

• CAS Number: 28249-77-6
• EC Number: 248-924-5
• MDL Number: MFCD00055475
• Beilstein Number: 1968440
• PubChem SID: 24869252; 162220406; 24899079
• PubChem CID: 34192
• CHEMBL: 388559
• Chemspider ID: 31512
• KEGG ID: C14428
• Wikipedia Title: Benthiocarb

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.72934
• LogD (pH = 7.4): 3.72934
• Log P: 3.72934
• Molar Refractivity: 71.1424 cm^3
• Polarizability: 27.550276 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 28.0 mg/L at 25 °C in water; Readily soluble in: acetone, ethanol, xylene, methanol, benzene, n-hexane, and acetonitrile
• Apperance: Pale yellow to brownish-yellow liquid
• Melting Point: 3.3 °C
• Boiling Point: 126-129 °C at 0.008 Torr
• Flash Point: 165.8 °C
• Density: 1.145-1.180 g cm^-3 at 20 °C
• Partition Coefficient: 3.42 (octanol/water)

Safety Information

• RTECS: EZ7260000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• NFPA704:
  

  1

  4

  0
• LD50: Rat, oral 1300 mg/kg Mouse, oral 560 mg/kg
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C12H16ClNOS

DETAILS

Sigma Aldrich - 45687

Legal Information
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