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306934-86-1 molecular structure
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3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl chloride

ChemBase ID: 80616
Molecular Formular: C10H9ClO3
Molecular Mass: 212.62966
Monoisotopic Mass: 212.02402183
SMILES and InChIs

SMILES:
O1c2cc(ccc2OCCC1)C(=O)Cl
Canonical SMILES:
ClC(=O)c1ccc2c(c1)OCCCO2
InChI:
InChI=1S/C10H9ClO3/c11-10(12)7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6H,1,4-5H2
InChIKey:
DEUUMBWFBYMBNA-UHFFFAOYSA-N

Cite this record

CBID:80616 http://www.chembase.cn/molecule-80616.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-7-carbonyl chloride
IUPAC Traditional name
3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl chloride
Synonyms
7-(Chlorocarbonyl)-3,4-dihydro-2H-1,5-benzodioxepine
7-(Chloroformyl)-3,4-dihydro-2H-1,5-benzodioxepine
3,4-Dihydro-2H-1,5-benzodioxepine-7-carbonyl chloride
CAS Number
306934-86-1
MDL Number
MFCD02677702
PubChem SID
162067736
PubChem CID
2776385

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776385 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7372507  LogD (pH = 7.4) 1.7372507 
Log P 1.7372507  Molar Refractivity 52.9955 cm3
Polarizability 20.285225 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
29-33°C expand Show data source
Storage Warning
Corrosive/Air Sensitive/Moisture Sensitive/Store under Argon expand Show data source
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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