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91-64-5 molecular structure
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2H-chromen-2-one

ChemBase ID: 4225
Molecular Formular: C9H6O2
Molecular Mass: 146.14274
Monoisotopic Mass: 146.03677943
SMILES and InChIs

SMILES:
O=c1oc2ccccc2cc1
Canonical SMILES:
O=c1ccc2c(o1)cccc2
InChI:
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChIKey:
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

Cite this record

CBID:4225 http://www.chembase.cn/molecule-4225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2H-chromen-2-one
IUPAC Traditional name
2H-1-benzopyran-2-one
coumarin
Synonyms
Coumarin, Chinese
Coumarin
1,2-Benzopyrone
Cumarin
1-Benzopyran-2-one
COUMARIN
2H-1-BENZOPYRAN-2-ONE
2H-Chromen-2-one
Coumarin
Coumarin, Japan
2H-chromen-2-one
2H-1-Benzopyran-2-one
5,6-Benzo-2-pyrone
Benzo-α-pyrone
Coumarinic Anhydride
NSC 8774
Rattex
cis-o-Coumarinic Acid Lactone
o-Hydroxycinnamic Acid Lactone
香豆素,中国
1,2-苯并吡喃酮
1-苯并吡喃-2-酮
2H-苯并吡喃-2-酮
香豆素
香豆素
香豆素,日本
CAS Number
91-64-5
EC Number
202-086-7
MDL Number
MFCD00006850
Beilstein Number
383644
Merck Index
142562
PubChem SID
46509134
24892679
160967657
24902108
24856976
PubChem CID
323
CHEBI ID
28794
CHEMBL
6466
Chemspider ID
13848793
DrugBank ID
DB04665
KEGG ID
D07751
Unique Ingredient Identifier
A4VZ22K1WT
Wikipedia Title
Coumarin

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 1.7833596  LogD (pH = 7.4) 1.7833596 
Log P 1.7833596  Molar Refractivity 41.5486 cm3
Polarizability 15.6950655 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 1.72  LOG S -2.16 
Solubility (Water) 1.00e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
65-67°C expand Show data source
68-70 °C expand Show data source
68-71°C expand Show data source
68-73 °C(lit.) expand Show data source
69-73°C expand Show data source
71°C expand Show data source
Boiling Point
291-298°C expand Show data source
297-299°C expand Show data source
298 °C(lit.) expand Show data source
301°C expand Show data source
Flash Point
> 200°C expand Show data source
162°C(323°F) expand Show data source
Density
0.935 expand Show data source
0.935 g/cm3 (20 °C) expand Show data source
0.935 g/ml expand Show data source
Vapor Pressure
0.01 mmHg ( 47 °C) expand Show data source
1 mm Hg at 106.0 °C expand Show data source
Absorption Wavelength
λmax 273 nm expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
RTECS
GN4200000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22 expand Show data source
22-40 expand Show data source
R:22 expand Show data source
Safety Statements
36 expand Show data source
36/37 expand Show data source
S:36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
H301-H351 expand Show data source
GHS Precautionary statements
P281-P301+P310-P321-P308+P313-P405-P501A expand Show data source
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
Target
Others expand Show data source
Gene Information
rat ... Maoa(29253), Maob(25750) expand Show data source
Purity
≥97.0% (UV) expand Show data source
≥98% expand Show data source
≥99% (HPLC) expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
primary reference standard expand Show data source
purum expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Biological Source
from synthetic expand Show data source
Origin
China origin expand Show data source
Japan origin expand Show data source
Empirical Formula (Hill Notation)
C9H6O2 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02101420 external link
Crystalline
MP Biomedicals - 05206909 external link
MP Biomedicals Rare Chemical collection
DrugBank - DB04665 external link
Drug information: experimental
Sigma Aldrich - C4261 external link
包装
50, 100, 500 g in glass bottle
Sigma Aldrich - W525901 external link
Features and Benefits
Freshly mown hay.
Sigma Aldrich - W526509 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in fiber drum
Sigma Aldrich - 01260595 external link
Application
Reference standard in the analysis of herbal medicinal products
General description
Produced and qualified by HWI AnalytikExact content by quantitative NMR can be found on the certificate
Toronto Research Chemicals - C755380 external link
Pharmaceutic aid (flavor). Found in tonka beans, levender oil, woodruff, sweet clover.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hazleton, L., et al.: J. Pharmacol. Exp. Ther., 118, 348 (1956)
  • • Lake, B., et al.: Food Chem. Toxicol., 37, 423 (1956)
  • • Frerot, E., et al.: Flavour Fragrance J., 17, 218 (1956)
  • • Yang, Z., et al.: Food Chem., 114, 289 (1956)
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PATENTS

PATENTS

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INTERNET

INTERNET

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