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64700-15-8 molecular structure
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2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

ChemBase ID: 59629
Molecular Formular: C12H10O5
Molecular Mass: 234.2048
Monoisotopic Mass: 234.05282342
SMILES and InChIs

SMILES:
c12oc(=O)cc(c1ccc(c2)OCC(=O)O)C
Canonical SMILES:
OC(=O)COc1ccc2c(c1)oc(=O)cc2C
InChI:
InChI=1S/C12H10O5/c1-7-4-12(15)17-10-5-8(2-3-9(7)10)16-6-11(13)14/h2-5H,6H2,1H3,(H,13,14)
InChIKey:
SGCOMUOACCXIKH-UHFFFAOYSA-N

Cite this record

CBID:59629 http://www.chembase.cn/molecule-59629.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid
IUPAC Traditional name
[(4-methyl-2-oxochromen-7-yl)oxy]acetic acid
Synonyms
[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid
7-(Carboxymethoxy)-4-methylcoumarin
2-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetic acid
(4-Methyl-2-oxo-2H-chromen-7-yloxy)-acetic acid
7-(羧基甲氧基)-4-甲基香豆素
CAS Number
64700-15-8
MDL Number
MFCD00010854
PubChem SID
24857988
162064392
PubChem CID
182439

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.196544  H Acceptors
H Donor LogD (pH = 5.5) -0.8774725 
LogD (pH = 7.4) -2.0429826  Log P 1.4030663 
Molar Refractivity 58.3784 cm3 Polarizability 22.482994 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
205 - 207°C expand Show data source
206-208 °C(lit.) expand Show data source
Hydrophobicity(logP)
1.533 expand Show data source
Storage Warning
IRRITANT 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
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
TSCA Listed
false 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
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C12H10O5 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 298557 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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