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214894-89-0 molecular structure
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5-(bromomethyl)-2,3-dihydro-1,4-benzodioxine

ChemBase ID: 287689
Molecular Formular: C9H9BrO2
Molecular Mass: 229.07056
Monoisotopic Mass: 227.97859153
SMILES and InChIs

SMILES:
BrCc1cccc2c1OCCO2
Canonical SMILES:
BrCc1cccc2c1OCCO2
InChI:
InChI=1S/C9H9BrO2/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-3H,4-6H2
InChIKey:
UUZNNLAGACPGPQ-UHFFFAOYSA-N

Cite this record

CBID:287689 http://www.chembase.cn/molecule-287689.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
IUPAC Traditional name
5-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
Synonyms
5-(Bromomethyl)-2,3-dihydro-1,4-benzodioxine
CAS Number
214894-89-0
MDL Number
MFCD05664400
PubChem SID
180673220
PubChem CID
15380889

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD160100 Please log in.
Data Source Data ID
PubChem 15380889 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2591157  LogD (pH = 7.4) 2.2591157 
Log P 2.2591157  Molar Refractivity 49.8658 cm3
Polarizability 19.237709 Å3 Polar Surface Area 18.46 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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