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523977-64-2 molecular structure
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5-bromo-2-formylbenzonitrile

ChemBase ID: 180302
Molecular Formular: C8H4BrNO
Molecular Mass: 210.02746
Monoisotopic Mass: 208.94762575
SMILES and InChIs

SMILES:
N#Cc1c(ccc(c1)Br)C=O
Canonical SMILES:
N#Cc1cc(Br)ccc1C=O
InChI:
InChI=1S/C8H4BrNO/c9-8-2-1-6(5-11)7(3-8)4-10/h1-3,5H
InChIKey:
ZIMYDLFCAWTIMY-UHFFFAOYSA-N

Cite this record

CBID:180302 http://www.chembase.cn/molecule-180302.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-formylbenzonitrile
IUPAC Traditional name
5-bromo-2-formylbenzonitrile
Synonyms
4-bromo-2-cyanobenzaldehyde
CAS Number
523977-64-2
PubChem SID
164236212
PubChem CID
53405036

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Chemik
CHB18546 external link Add to cart Please log in.
Data Source Data ID
PubChem 53405036 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.310597  LogD (pH = 7.4) 2.310597 
Log P 2.310597  Molar Refractivity 45.9864 cm3
Polarizability 16.924639 Å3 Polar Surface Area 40.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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