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1245644-77-2 molecular structure
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1-bromo-3,5-bis[(tert-butoxy)methyl]benzene

ChemBase ID: 797649
Molecular Formular: C16H25BrO2
Molecular Mass: 329.2725
Monoisotopic Mass: 328.10379204
SMILES and InChIs

SMILES:
c1(cc(cc(c1)COC(C)(C)C)COC(C)(C)C)Br
Canonical SMILES:
Brc1cc(COC(C)(C)C)cc(c1)COC(C)(C)C
InChI:
InChI=1S/C16H25BrO2/c1-15(2,3)18-10-12-7-13(9-14(17)8-12)11-19-16(4,5)6/h7-9H,10-11H2,1-6H3
InChIKey:
DOOPBMHZUGISGU-UHFFFAOYSA-N

Cite this record

CBID:797649 http://www.chembase.cn/molecule-797649.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3,5-bis[(tert-butoxy)methyl]benzene
IUPAC Traditional name
1-bromo-3,5-bis(tert-butoxymethyl)benzene
Synonyms
1-BroMo-3,5-bis(tert-butoxyMethyl)benzene
CAS Number
1245644-77-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9333 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6014714  LogD (pH = 7.4) 4.6014714 
Log P 4.6014714  Molar Refractivity 84.4262 cm3
Polarizability 32.81411 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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