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62823-14-7 molecular structure
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3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethanol

ChemBase ID: 80621
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
O1c2cc(ccc2OCCC1)CO
Canonical SMILES:
OCc1ccc2c(c1)OCCCO2
InChI:
InChI=1S/C10H12O3/c11-7-8-2-3-9-10(6-8)13-5-1-4-12-9/h2-3,6,11H,1,4-5,7H2
InChIKey:
FREFWPXUSXRBLF-UHFFFAOYSA-N

Cite this record

CBID:80621 http://www.chembase.cn/molecule-80621.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethanol
IUPAC Traditional name
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethanol
Synonyms
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethanol
CAS Number
62823-14-7
MDL Number
MFCD02682039
PubChem SID
162067741
PubChem CID
2776393

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776393 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.949526  H Acceptors
H Donor LogD (pH = 5.5) 0.7789883 
LogD (pH = 7.4) 0.7789883  Log P 0.7789883 
Molar Refractivity 48.6967 cm3 Polarizability 18.940155 Å3
Polar Surface Area 38.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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