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140896-85-1 molecular structure
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6-bromo-2,2-dimethyl-2,3-dihydro-1-benzofuran

ChemBase ID: 801424
Molecular Formular: C10H11BrO
Molecular Mass: 227.09774
Monoisotopic Mass: 225.99932697
SMILES and InChIs

SMILES:
O1C(Cc2ccc(cc12)Br)(C)C
Canonical SMILES:
Brc1ccc2c(c1)OC(C2)(C)C
InChI:
InChI=1S/C10H11BrO/c1-10(2)6-7-3-4-8(11)5-9(7)12-10/h3-5H,6H2,1-2H3
InChIKey:
LECGLGPPTAQILF-UHFFFAOYSA-N

Cite this record

CBID:801424 http://www.chembase.cn/molecule-801424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-2,2-dimethyl-2,3-dihydro-1-benzofuran
IUPAC Traditional name
6-bromo-2,2-dimethyl-3H-1-benzofuran
Synonyms
6-BROMO-2,2-DIMETHYL-2,3-DIHYDRO-1-BENZOFURAN
CAS Number
140896-85-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17780 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17780 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3213673  LogD (pH = 7.4) 3.3213673 
Log P 3.3213673  Molar Refractivity 52.5106 cm3
Polarizability 20.324781 Å3 Polar Surface Area 9.23 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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