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356782-33-7 molecular structure
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2-oxo-4-phenyl-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid

ChemBase ID: 163762
Molecular Formular: C16H12O4
Molecular Mass: 268.26408
Monoisotopic Mass: 268.07355886
SMILES and InChIs

SMILES:
c1cc(cc2c1OC(=O)CC2c1ccccc1)C(=O)O
Canonical SMILES:
O=C1Oc2ccc(cc2C(C1)c1ccccc1)C(=O)O
InChI:
InChI=1S/C16H12O4/c17-15-9-12(10-4-2-1-3-5-10)13-8-11(16(18)19)6-7-14(13)20-15/h1-8,12H,9H2,(H,18,19)
InChIKey:
HFIYMVVVMUZHSJ-UHFFFAOYSA-N

Cite this record

CBID:163762 http://www.chembase.cn/molecule-163762.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-4-phenyl-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid
IUPAC Traditional name
2-oxo-4-phenyl-3,4-dihydro-1-benzopyran-6-carboxylic acid
Synonyms
3,4-Dihydro-2-oxo-4-phenyl-2H-1-benzopyran-6-carboxylic Acid
6-Carboxyl-4-phenyl-3,4-dihydrocoumarin
CAS Number
356782-33-7
PubChem SID
162257897
PubChem CID
9900056

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C178590 external link Add to cart
PubChem 9900056 external link
Data Source Data ID Price
TRC
C178590 external link Add to cart Please log in.
Data Source Data ID
PubChem 9900056 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2052245  H Acceptors
H Donor LogD (pH = 5.5) 1.6508331 
LogD (pH = 7.4) -0.06531944  Log P 2.9645755 
Molar Refractivity 72.3551 cm3 Polarizability 27.788275 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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