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304854-55-5 molecular structure
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3-bromo-5-chlorobenzonitrile

ChemBase ID: 29695
Molecular Formular: C7H3BrClN
Molecular Mass: 216.46242
Monoisotopic Mass: 214.91373878
SMILES and InChIs

SMILES:
C(#N)c1cc(cc(c1)Cl)Br
Canonical SMILES:
N#Cc1cc(Cl)cc(c1)Br
InChI:
InChI=1S/C7H3BrClN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
InChIKey:
DRKWKPSNVQVDKZ-UHFFFAOYSA-N

Cite this record

CBID:29695 http://www.chembase.cn/molecule-29695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-chlorobenzonitrile
IUPAC Traditional name
3-bromo-5-chlorobenzonitrile
Synonyms
3-Bromo-5-chlorobenzonitrile
CAS Number
304854-55-5
MDL Number
MFCD06200840
PubChem SID
160993002
PubChem CID
15965893

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2021394  LogD (pH = 7.4) 3.2021394 
Log P 3.2021394  Molar Refractivity 44.2072 cm3
Polarizability 16.938274 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
70.7-71.1°C expand Show data source
70-71°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Irritant/Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
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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