N,N-diethyl{[(2-chlorophenyl)methyl]sulfanyl}formamide

• ChemBase ID: 156475
• Molecular Formular: C12H16ClNOS
• Molecular Mass: 257.77954
• Monoisotopic Mass: 257.06411282
• SMILES: CCN(CC)C(=O)SCc1ccccc1Cl
• Canonical SMILES: CCN(C(=O)SCc1ccccc1Cl)CC
• InChI: InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3
• InChIKey: LLLFASISUZUJEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl{[(2-chlorophenyl)methyl]sulfanyl}formamide
• IUPAC Traditional name: lanray
• Synonyms: S-(2-Chlorobenzyl) N,N-diethylthiocarbamate; Orbencarb; S-(2-氯苄基) N,N-二乙基硫代氨基甲酸酯; 坪草丹

Database IDs

• CAS Number: 34622-58-7
• MDL Number: MFCD00145041
• Beilstein Number: 1968914
• PubChem SID: 162250613; 24860157
• PubChem CID: 36867

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: 27.554323 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.60

Safety Information

• RTECS: EZ7259400
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H331
• GHS Precautionary statements: P261-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C12H16ClNOS

DETAILS

Sigma Aldrich - 33362

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH