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89891-69-0 molecular structure
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3-bromo-4-formylbenzonitrile

ChemBase ID: 180303
Molecular Formular: C8H4BrNO
Molecular Mass: 210.02746
Monoisotopic Mass: 208.94762575
SMILES and InChIs

SMILES:
N#Cc1cc(c(cc1)C=O)Br
Canonical SMILES:
N#Cc1ccc(c(c1)Br)C=O
InChI:
InChI=1S/C8H4BrNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,5H
InChIKey:
ADHKMYHLJHBOKB-UHFFFAOYSA-N

Cite this record

CBID:180303 http://www.chembase.cn/molecule-180303.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-formylbenzonitrile
IUPAC Traditional name
3-bromo-4-formylbenzonitrile
Synonyms
2-bromo-4-cyanobenzaldehyde
CAS Number
89891-69-0
PubChem SID
164236213
PubChem CID
20510518

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Chemik
CHB18547 external link Add to cart Please log in.
Data Source Data ID
PubChem 20510518 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 16.925234 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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