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147644-11-9 molecular structure
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7-bromo-3,4-dihydro-2H-1,5-benzodioxepine

ChemBase ID: 80622
Molecular Formular: C9H9BrO2
Molecular Mass: 229.07056
Monoisotopic Mass: 227.97859153
SMILES and InChIs

SMILES:
O1c2cc(ccc2OCCC1)Br
Canonical SMILES:
Brc1ccc2c(c1)OCCCO2
InChI:
InChI=1S/C9H9BrO2/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6H,1,4-5H2
InChIKey:
AZCHNKNSOZJHSH-UHFFFAOYSA-N

Cite this record

CBID:80622 http://www.chembase.cn/molecule-80622.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-3,4-dihydro-2H-1,5-benzodioxepine
IUPAC Traditional name
7-bromo-3,4-dihydro-2H-1,5-benzodioxepine
Synonyms
7-Bromo-3,4-dihydro-2H-1,5-benzodioxepine
4-Bromo-1,2-trimethylenedioxybenzene
7-Bromo-3,4-dihydro-1,5-benzodioxepin
7-溴-3,4-二氢-1,5-苯并二噁庚
CAS Number
147644-11-9
MDL Number
MFCD00508291
PubChem SID
162067742
PubChem CID
2776394

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3150907  LogD (pH = 7.4) 2.3150907 
Log P 2.3150907  Molar Refractivity 49.5036 cm3
Polarizability 19.32953 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)
Boiling Point
145-148°C/16mm expand Show data source
82-94°C/0.15mm expand Show data source
Flash Point
>120°C(248°F) expand Show data source
Hydrophobicity(logP)
3.076 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
96% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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