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6295-35-8 molecular structure
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6-methoxy-4-methyl-2H-chromen-2-one

ChemBase ID: 75546
Molecular Formular: C11H10O3
Molecular Mass: 190.1953
Monoisotopic Mass: 190.06299418
SMILES and InChIs

SMILES:
o1c(=O)cc(c2c1ccc(c2)OC)C
Canonical SMILES:
COc1ccc2c(c1)c(C)cc(=O)o2
InChI:
InChI=1S/C11H10O3/c1-7-5-11(12)14-10-4-3-8(13-2)6-9(7)10/h3-6H,1-2H3
InChIKey:
KNGPIBWCWOQBEK-UHFFFAOYSA-N

Cite this record

CBID:75546 http://www.chembase.cn/molecule-75546.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxy-4-methyl-2H-chromen-2-one
IUPAC Traditional name
6-methoxy-4-methylchromen-2-one
Synonyms
6-Methoxy-4-methylcoumarin
6-Methoxy-4-methylcoumarin
CAS Number
6295-35-8
MDL Number
MFCD00635101
PubChem SID
24878725
162040464
PubChem CID
223821

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9250829  LogD (pH = 7.4) 1.9250829 
Log P 1.9250829  Molar Refractivity 52.2938 cm3
Polarizability 20.057478 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
163-167 °C(lit.) expand Show data source
Absorption Wavelength
λmax 275 nm expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C11H10O3 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 544310 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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