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27613-27-0 molecular structure
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3-oxo-1,3-dihydro-2-benzofuran-1-carbonitrile

ChemBase ID: 141804
Molecular Formular: C9H5NO2
Molecular Mass: 159.1415
Monoisotopic Mass: 159.03202841
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(OC2=O)C#N
Canonical SMILES:
N#CC1OC(=O)c2c1cccc2
InChI:
InChI=1S/C9H5NO2/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-4,8H
InChIKey:
PUIVIZQHTBRFTR-UHFFFAOYSA-N

Cite this record

CBID:141804 http://www.chembase.cn/molecule-141804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-oxo-1,3-dihydro-2-benzofuran-1-carbonitrile
IUPAC Traditional name
3-oxo-1H-2-benzofuran-1-carbonitrile
Synonyms
1,3-Dihydro-3-oxo-1-isobenzofurancarbonitrile
3-Cyano-3H-isobenzofuranone
3-Cyanophthalide
1,3-二氢-3-氧-1-异苯并呋喃甲腈
3-氰基-3H-异苯并呋喃酮
3-氰苯酞
CAS Number
27613-27-0
MDL Number
MFCD15143655
Beilstein Number
4292885
PubChem SID
162236038
PubChem CID
11084153

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
712930 external link Add to cart Please log in.
Data Source Data ID
PubChem 11084153 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.246793  H Acceptors
H Donor LogD (pH = 5.5) 0.007249482 
LogD (pH = 7.4) -1.4770442  Log P 1.2758385 
Molar Refractivity 41.4471 cm3 Polarizability 15.714025 Å3
Polar Surface Area 50.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
22-43 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥97.5% (GC) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H5NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 712930 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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