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6093-68-1 molecular structure
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6-hydroxy-2H-chromen-2-one

ChemBase ID: 92460
Molecular Formular: C9H6O3
Molecular Mass: 162.14214
Monoisotopic Mass: 162.03169405
SMILES and InChIs

SMILES:
o1c2ccc(cc2ccc1=O)O
Canonical SMILES:
Oc1ccc2c(c1)ccc(=O)o2
InChI:
InChI=1S/C9H6O3/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5,10H
InChIKey:
CJIJXIFQYOPWTF-UHFFFAOYSA-N

Cite this record

CBID:92460 http://www.chembase.cn/molecule-92460.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-2H-chromen-2-one
IUPAC Traditional name
6-hydroxychromen-2-one
Synonyms
6-Hydroxy-2H-chromen-2-one
6-Hydroxycoumarin
6-Hydroxy-2H-chromen-2-one
6-Hydroxycoumarin 97%
6-羟基香豆素
CAS Number
6093-68-1
MDL Number
MFCD00630040
PubChem SID
162079158
24883215
PubChem CID
99477

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.406343  H Acceptors
H Donor LogD (pH = 5.5) 1.4797407 
LogD (pH = 7.4) 1.4755604  Log P 1.4797943 
Molar Refractivity 43.5295 cm3 Polarizability 16.31474 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)
Melting Point
249-253 °C(lit.) expand Show data source
249-253°C expand Show data source
Storage Warning
Irritant expand Show data source
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
22-36/37/38 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
H302-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
95+% expand Show data source
96% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C9H6O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 642665 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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