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7216-18-4 molecular structure
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3,4-dihydro-2H-1,5-benzodioxepine

ChemBase ID: 251132
Molecular Formular: C9H10O2
Molecular Mass: 150.1745
Monoisotopic Mass: 150.06807956
SMILES and InChIs

SMILES:
c12c(OCCCO1)cccc2
Canonical SMILES:
C1COc2c(OC1)cccc2
InChI:
InChI=1S/C9H10O2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-5H,3,6-7H2
InChIKey:
CBXMULHQEVXJDI-UHFFFAOYSA-N

Cite this record

CBID:251132 http://www.chembase.cn/molecule-251132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydro-2H-1,5-benzodioxepine
IUPAC Traditional name
3,4-dihydro-2H-1,5-benzodioxepine
Synonyms
1,2-Trimethylenedioxybenzene
3,4-Dihydro-2H-1,5-benzodioxepin
3,4-dihydro-2H-1,5-benzodioxepine
3,4-二氢-2H-1,5-苯并二氧环庚烷
CAS Number
7216-18-4
MDL Number
MFCD01333457
PubChem SID
164307042
PubChem CID
81635

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81635 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5463381  LogD (pH = 7.4) 1.5463381 
Log P 1.5463381  Molar Refractivity 41.8808 cm3
Polarizability 16.474993 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
161 - 164°C expand Show data source
Hydrophobicity(logP)
2.225 expand Show data source
TSCA Listed
expand Show data source
Purity
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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