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21924-83-4 molecular structure
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4-(bromomethyl)-3-chlorobenzonitrile

ChemBase ID: 816286
Molecular Formular: C8H5BrClN
Molecular Mass: 230.489
Monoisotopic Mass: 228.92938885
SMILES and InChIs

SMILES:
c1(cc(c(cc1)CBr)Cl)C#N
Canonical SMILES:
N#Cc1ccc(c(c1)Cl)CBr
InChI:
InChI=1S/C8H5BrClN/c9-4-7-2-1-6(5-11)3-8(7)10/h1-3H,4H2
InChIKey:
OWKYKQSLKAJOBT-UHFFFAOYSA-N

Cite this record

CBID:816286 http://www.chembase.cn/molecule-816286.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(bromomethyl)-3-chlorobenzonitrile
IUPAC Traditional name
4-(bromomethyl)-3-chlorobenzonitrile
Synonyms
4-(BROMOMETHYL)-3-CHLOROBENZONITRILE
CAS Number
21924-83-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O40436 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O40436 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) 3.206124  LogD (pH = 7.4) 3.206124 
Log P 3.206124  Molar Refractivity 49.4348 cm3
Polarizability 18.651701 Å3 Polar Surface Area 23.79 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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