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246139-76-4 molecular structure
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2-bromo-1-(bromomethyl)-4-tert-butylbenzene

ChemBase ID: 804551
Molecular Formular: C11H14Br2
Molecular Mass: 306.03686
Monoisotopic Mass: 303.94622445
SMILES and InChIs

SMILES:
c1(c(cc(cc1)C(C)(C)C)Br)CBr
Canonical SMILES:
BrCc1ccc(cc1Br)C(C)(C)C
InChI:
InChI=1S/C11H14Br2/c1-11(2,3)9-5-4-8(7-12)10(13)6-9/h4-6H,7H2,1-3H3
InChIKey:
QENZHAWZLQTEIL-UHFFFAOYSA-N

Cite this record

CBID:804551 http://www.chembase.cn/molecule-804551.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(bromomethyl)-4-tert-butylbenzene
IUPAC Traditional name
2-bromo-1-(bromomethyl)-4-tert-butylbenzene
Synonyms
2-BROMO-1-(BROMOMETHYL)-4-TERT-BUTYLBENZENE
CAS Number
246139-76-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21588 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) 5.059792  LogD (pH = 7.4) 5.059792 
Log P 5.059792  Molar Refractivity 65.1971 cm3
Polarizability 24.970264 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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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