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330793-38-9 molecular structure
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4-bromo-2-methoxybenzonitrile

ChemBase ID: 67054
Molecular Formular: C8H6BrNO
Molecular Mass: 212.04334
Monoisotopic Mass: 210.96327582
SMILES and InChIs

SMILES:
C(#N)c1c(cc(cc1)Br)OC
Canonical SMILES:
COc1cc(Br)ccc1C#N
InChI:
InChI=1S/C8H6BrNO/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,1H3
InChIKey:
QRUOZMVYROKPOO-UHFFFAOYSA-N

Cite this record

CBID:67054 http://www.chembase.cn/molecule-67054.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-methoxybenzonitrile
IUPAC Traditional name
4-bromo-2-methoxybenzonitrile
Synonyms
4-Bromo-2-methoxybenzonitrile
4-Bromo-2-methoxy-benzonitrile
CAS Number
330793-38-9
MDL Number
MFCD06738651
PubChem SID
162032790
PubChem CID
22346702

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 17.523212 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
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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