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2212-67-1 molecular structure
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azepan-1-yl(ethylsulfanyl)methanone

ChemBase ID: 158125
Molecular Formular: C9H17NOS
Molecular Mass: 187.30238
Monoisotopic Mass: 187.10308517
SMILES and InChIs

SMILES:
CCSC(=O)N1CCCCCC1
Canonical SMILES:
CCSC(=O)N1CCCCCC1
InChI:
InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3
InChIKey:
DEDOPGXGGQYYMW-UHFFFAOYSA-N

Cite this record

CBID:158125 http://www.chembase.cn/molecule-158125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
azepan-1-yl(ethylsulfanyl)methanone
IUPAC Traditional name
jalan
Synonyms
Molinate
环草丹/禾草敌/草达灭
CAS Number
2212-67-1
EC Number
218-661-0
MDL Number
MFCD00055352
Beilstein Number
1239196
PubChem SID
162252261
PubChem CID
16653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3389492  LogD (pH = 7.4) 2.3389492 
Log P 2.3389492  Molar Refractivity 53.7194 cm3
Polarizability 20.889647 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)
Flash Point
100 °C expand Show data source
212 °F expand Show data source
RTECS
CM2625000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3082 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20/22-40-43-48/22-50/53-62 expand Show data source
Safety Statements
36/37-46-60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317-H332-H351-H361f-H373-H410 expand Show data source
GHS Precautionary statements
P273-P280-P501 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
RID/ADR
UN 3082 9/PG 3 expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Packaging
ampule of 250 mg expand Show data source
Empirical Formula (Hill Notation)
C9H17NOS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36171 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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