Home > Compound List > Compound details
13229-92-0 molecular structure
click picture or here to close

7-methoxy-2-oxo-2H-chromene-3-carbonitrile

ChemBase ID: 154332
Molecular Formular: C11H7NO3
Molecular Mass: 201.17818
Monoisotopic Mass: 201.04259309
SMILES and InChIs

SMILES:
COc1ccc2cc(c(=O)oc2c1)C#N
Canonical SMILES:
COc1ccc2c(c1)oc(=O)c(c2)C#N
InChI:
InChI=1S/C11H7NO3/c1-14-9-3-2-7-4-8(6-12)11(13)15-10(7)5-9/h2-5H,1H3
InChIKey:
GGAFPIBJPYCFGR-UHFFFAOYSA-N

Cite this record

CBID:154332 http://www.chembase.cn/molecule-154332.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methoxy-2-oxo-2H-chromene-3-carbonitrile
IUPAC Traditional name
7-methoxy-2-oxochromene-3-carbonitrile
Synonyms
3-Cyano-7-methoxycoumarin
CAS Number
13229-92-0
MDL Number
MFCD00037481
PubChem SID
162248471
PubChem CID
688917

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
UC454 external link Add to cart Please log in.
Data Source Data ID
PubChem 688917 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.437547  LogD (pH = 7.4) 1.437547 
Log P 1.437547  Molar Refractivity 53.0654 cm3
Polarizability 19.92403 Å3 Polar Surface Area 59.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
pale yellow expand Show data source
Melting Point
210-212 °C 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
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 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
2-8°C expand Show data source
Empirical Formula (Hill Notation)
C11H7NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - UC454 external link
Biochem/physiol Actions
Fluorescent CYP1A1 &1A2 substrate

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle