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57543-68-7 molecular structure
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6-bromo-2H-chromene-3-carbonitrile

ChemBase ID: 813526
Molecular Formular: C10H6BrNO
Molecular Mass: 236.06474
Monoisotopic Mass: 234.96327582
SMILES and InChIs

SMILES:
c1(ccc2OCC(=Cc2c1)C#N)Br
Canonical SMILES:
Brc1cc2C=C(COc2cc1)C#N
InChI:
InChI=1S/C10H6BrNO/c11-9-1-2-10-8(4-9)3-7(5-12)6-13-10/h1-4H,6H2
InChIKey:
SIAGUJHXCCKDQM-UHFFFAOYSA-N

Cite this record

CBID:813526 http://www.chembase.cn/molecule-813526.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-2H-chromene-3-carbonitrile
IUPAC Traditional name
6-bromo-2H-chromene-3-carbonitrile
Synonyms
6-BROMO-2H-CHROMENE-3-CARBONITRILE
CAS Number
57543-68-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35261 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35261 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) 2.6051395  LogD (pH = 7.4) 2.6051395 
Log P 2.6051395  Molar Refractivity 53.9957 cm3
Polarizability 20.124763 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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