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73790-19-9 molecular structure
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5-bromo-2,2-dimethyl-2H-1,3-benzodioxole

ChemBase ID: 286840
Molecular Formular: C9H9BrO2
Molecular Mass: 229.07056
Monoisotopic Mass: 227.97859153
SMILES and InChIs

SMILES:
CC1(C)Oc2ccc(Br)cc2O1
Canonical SMILES:
Brc1ccc2c(c1)OC(O2)(C)C
InChI:
InChI=1S/C9H9BrO2/c1-9(2)11-7-4-3-6(10)5-8(7)12-9/h3-5H,1-2H3
InChIKey:
DBVCFVNYPVLZKX-UHFFFAOYSA-N

Cite this record

CBID:286840 http://www.chembase.cn/molecule-286840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2,2-dimethyl-2H-1,3-benzodioxole
IUPAC Traditional name
5-bromo-2,2-dimethyl-1,3-benzodioxole
Synonyms
5-Bromo-2,2-dimethylbenzo[d][1,3]dioxole
CAS Number
73790-19-9
MDL Number
MFCD08061597
PubChem SID
180672371
PubChem CID
11593803

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD102605 Please log in.
Data Source Data ID
PubChem 11593803 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8428276  LogD (pH = 7.4) 2.8428276 
Log P 2.8428276  Molar Refractivity 49.3118 cm3
Polarizability 19.326485 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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