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4702-34-5 molecular structure
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3,4-dihydro-1H-2-benzopyran-1-one

ChemBase ID: 268405
Molecular Formular: C9H8O2
Molecular Mass: 148.15862
Monoisotopic Mass: 148.0524295
SMILES and InChIs

SMILES:
C1(=O)c2c(CCO1)cccc2
Canonical SMILES:
O=C1OCCc2c1cccc2
InChI:
InChI=1S/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2
InChIKey:
XVTAQSGZOGYIEY-UHFFFAOYSA-N

Cite this record

CBID:268405 http://www.chembase.cn/molecule-268405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydro-1H-2-benzopyran-1-one
IUPAC Traditional name
3,4-dihydro-2-benzopyran-1-one
Synonyms
Isochroman-1-one
3,4-dihydro-1H-2-benzopyran-1-one
1H-2-Benzopyran-1-one, 3,4-dihydro-
CAS Number
4702-34-5
MDL Number
MFCD00799232
PubChem SID
164324315
PubChem CID
78429

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8166113  LogD (pH = 7.4) 1.8166113 
Log P 1.8166113  Molar Refractivity 41.3929 cm3
Polarizability 15.855452 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.246 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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