Home > Compound List > Compound details
2688-48-4 molecular structure
click picture or here to close

5-hydroxy-2,3-dihydro-1-benzofuran-2-one

ChemBase ID: 145130
Molecular Formular: C8H6O3
Molecular Mass: 150.13144
Monoisotopic Mass: 150.03169405
SMILES and InChIs

SMILES:
c1cc2c(cc1O)CC(=O)O2
Canonical SMILES:
O=C1Oc2c(C1)cc(cc2)O
InChI:
InChI=1S/C8H6O3/c9-6-1-2-7-5(3-6)4-8(10)11-7/h1-3,9H,4H2
InChIKey:
POUITAHNNRJWMA-UHFFFAOYSA-N

Cite this record

CBID:145130 http://www.chembase.cn/molecule-145130.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-hydroxy-2,3-dihydro-1-benzofuran-2-one
IUPAC Traditional name
5-hydroxy-3H-1-benzofuran-2-one
Synonyms
2,5-Dihydroxyphenylacetic acid lactone
Homogentisic lactone
5-Hydroxy-2(3H)-benzofuranone
5-Hydroxy-2(3H)-benzofuranone
(2,5-Dihydroxyphenyl)-acetic Acid γ-Lactone
2,5-Dihydroxyphenylacetic Acid γ-Lactone
5-Hydroxy-2-coumaranone
5-Hydroxy-3H-benzofuran-2-one
Homogentisic Acid Lactone
NSC 61996
Homogentisic Acid γ-Lactone
5-Hydroxybenzofuran-2(3H)-one
2,5-Dihydroxyphenylacetic acid lactone
尿黑酸内酯
2,5-二羟基苯乙酸-γ-内酯
5-羟基苯并呋喃-2(3H)-酮
CAS Number
2688-48-4
EC Number
220-252-7
MDL Number
MFCD00005857
Beilstein Number
128621
PubChem SID
24850197
162239340
PubChem CID
75898

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 75898 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.382474  H Acceptors
H Donor LogD (pH = 5.5) 1.1379789 
LogD (pH = 7.4) 1.133563  Log P 1.1380354 
Molar Refractivity 37.8352 cm3 Polarizability 14.656903 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
DMSO expand Show data source
Ethyl Acetate expand Show data source
Apperance
Pale Brown Solid expand Show data source
Melting Point
190-192°C expand Show data source
192-194 °C expand Show data source
192-194 °C(lit.) expand Show data source
Storage Condition
Refrigerator expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H6O3 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 167177 external link
Packaging
1 g in glass bottle

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