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34622-58-7 molecular structure
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N,N-diethyl{[(2-chlorophenyl)methyl]sulfanyl}formamide

ChemBase ID: 156475
Molecular Formular: C12H16ClNOS
Molecular Mass: 257.77954
Monoisotopic Mass: 257.06411282
SMILES and InChIs

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

Cite this record

CBID:156475 http://www.chembase.cn/molecule-156475.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
34622-58-7
MDL Number
MFCD00145041
Beilstein Number
1968914
PubChem SID
162250613
24860157
PubChem CID
36867

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
33362 external link Add to cart Please log in.
Data Source Data ID
PubChem 36867 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.72934  LogD (pH = 7.4) 3.72934 
Log P 3.72934  Molar Refractivity 71.1424 cm3
Polarizability 27.554323 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
n20/D 1.60 expand Show data source
RTECS
EZ7259400 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/22 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H331 expand Show data source
GHS Precautionary statements
P261-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Suitability
passes test for identity (NMR) expand Show data source
Empirical Formula (Hill Notation)
C12H16ClNOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 33362 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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