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16709-30-1 molecular structure
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2,2-dimethyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl N-methylcarbamate

ChemBase ID: 157971
Molecular Formular: C12H13NO4
Molecular Mass: 235.23592
Monoisotopic Mass: 235.0844579
SMILES and InChIs

SMILES:
CC1(C(=O)c2cccc(c2O1)OC(=O)NC)C
Canonical SMILES:
CNC(=O)Oc1cccc2c1OC(C2=O)(C)C
InChI:
InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)
InChIKey:
WXNZYYXXILQTKX-UHFFFAOYSA-N

Cite this record

CBID:157971 http://www.chembase.cn/molecule-157971.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl N-methylcarbamate
IUPAC Traditional name
2,2-dimethyl-3-oxo-1-benzofuran-7-yl N-methylcarbamate
Synonyms
Carbofuran-3-keto
3-酮呋喃丹
CAS Number
16709-30-1
MDL Number
MFCD00155428
Beilstein Number
1581740
PubChem SID
162252107
24863598
PubChem CID
27999

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
37895 external link Add to cart Please log in.
Data Source Data ID
PubChem 27999 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.76393  H Acceptors
H Donor LogD (pH = 5.5) 1.5734727 
LogD (pH = 7.4) 1.5734727  Log P 1.5734727 
Molar Refractivity 60.2779 cm3 Polarizability 23.307858 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
175-185 °C expand Show data source
Flash Point
>100 °C expand Show data source
>212 °F expand Show data source
RTECS
FC2505000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
-20°C 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)
C12H13NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 37895 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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