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1076-38-6 molecular structure
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4-hydroxy-2H-chromen-2-one

ChemBase ID: 75500
Molecular Formular: C9H6O3
Molecular Mass: 162.14214
Monoisotopic Mass: 162.03169405
SMILES and InChIs

SMILES:
o1c(=O)cc(c2c1cccc2)O
Canonical SMILES:
O=c1cc(O)c2c(o1)cccc2
InChI:
InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H
InChIKey:
VXIXUWQIVKSKSA-UHFFFAOYSA-N

Cite this record

CBID:75500 http://www.chembase.cn/molecule-75500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-2H-chromen-2-one
IUPAC Traditional name
4-hydroxycoumarins
4-hydroxy-coumarin
Synonyms
COUMARINOL
4-Hydroxycoumarin
4-Hydroxy-1-benzopyran-2-one
4-Hydroxycoumarin
4-Hydroxy-2H-1-benzopyran-2-one
4-hydroxy-2H-chromen-2-one
4-羟基-1-苯并吡喃-2-酮
4-羟基香豆素
CAS Number
1076-38-6
EC Number
214-060-2
MDL Number
MFCD00006856
Beilstein Number
129768
PubChem SID
162040418
24895160
24879223
PubChem CID
54682930

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.295473  H Acceptors
H Donor LogD (pH = 5.5) 0.6156178 
LogD (pH = 7.4) -1.0031555  Log P 1.0298127 
Molar Refractivity 43.4409 cm3 Polarizability 16.322771 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
211-213 °C expand Show data source
211-213 °C(lit.) expand Show data source
216°C (dec.) expand Show data source
216(dec.)°C expand Show data source
ca 213°C dec. expand Show data source
Fluorescence
λem 373 nm in methanol expand Show data source
λex 290 nm; λem 370 nm in ethanol expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
DJ3100000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
R:22 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
S:36/37/39 expand Show data source
EU Hazard Identification Number
11 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
mouse ... Maoa(17161)rat ... Aldh1a2(116676) expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
for fluorescence expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C9H6O3 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05201934 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02151287 external link
Crystalline
Purity: 98%
Sigma Aldrich - H23805 external link
Packaging
100, 500 g in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Like 4-Hydroxy-6-methyl-2-pyrone, L11457, can participate in annulation reactions, due to the relatively high acidity of the C-H bond at the 3-position: a three-component reaction with isocyanides and dialkyl acetylene dicarboxylates affords annulated 4H-pyrans: Tetrahedron, 62, 3016 (2006). For reaction scheme, see: tert-Butyl isocyanide, L19747.
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PATENTS

PATENTS

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INTERNET

INTERNET

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