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1211593-48-4 molecular structure
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3-(3-bromophenyl)oxolane-3-carbonitrile

ChemBase ID: 798816
Molecular Formular: C11H10BrNO
Molecular Mass: 252.1072
Monoisotopic Mass: 250.99457595
SMILES and InChIs

SMILES:
O1CC(CC1)(C#N)c1cc(ccc1)Br
Canonical SMILES:
N#CC1(COCC1)c1cccc(c1)Br
InChI:
InChI=1S/C11H10BrNO/c12-10-3-1-2-9(6-10)11(7-13)4-5-14-8-11/h1-3,6H,4-5,8H2
InChIKey:
FQFHKHBFKNIADZ-UHFFFAOYSA-N

Cite this record

CBID:798816 http://www.chembase.cn/molecule-798816.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-bromophenyl)oxolane-3-carbonitrile
IUPAC Traditional name
3-(3-bromophenyl)oxolane-3-carbonitrile
Synonyms
3-(3-bromophenyl)tetrahydrofuran-3-carbonitrile
CAS Number
1211593-48-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O12313 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O12313 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) 2.4255188  LogD (pH = 7.4) 2.4255188 
Log P 2.4255188  Molar Refractivity 57.8375 cm3
Polarizability 22.138042 Å3 Polar Surface Area 33.02 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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