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867366-91-4 molecular structure
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3-bromo-5-methoxybenzonitrile

ChemBase ID: 68974
Molecular Formular: C8H6BrNO
Molecular Mass: 212.04334
Monoisotopic Mass: 210.96327582
SMILES and InChIs

SMILES:
C(#N)c1cc(cc(c1)OC)Br
Canonical SMILES:
COc1cc(C#N)cc(c1)Br
InChI:
InChI=1S/C8H6BrNO/c1-11-8-3-6(5-10)2-7(9)4-8/h2-4H,1H3
InChIKey:
NNWRYZGZCCTKQW-UHFFFAOYSA-N

Cite this record

CBID:68974 http://www.chembase.cn/molecule-68974.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-methoxybenzonitrile
IUPAC Traditional name
3-bromo-5-methoxybenzonitrile
Synonyms
3-Bromo-5-methoxybenzonitrile
3-Bromo-5-cyanoanisole
3-Bromo-5-methoxybenzonitrile 99%
CAS Number
867366-91-4
MDL Number
MFCD08061971
PubChem SID
162034704
PubChem CID
25067362

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4404233  LogD (pH = 7.4) 2.4404233 
Log P 2.4404233  Molar Refractivity 45.8656 cm3
Polarizability 17.521574 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
95-96°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful/Irritant/Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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