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90434-16-5 molecular structure
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1-(bromomethyl)-2-methoxy-4-nitrobenzene

ChemBase ID: 804763
Molecular Formular: C8H8BrNO3
Molecular Mass: 246.05802
Monoisotopic Mass: 244.96875512
SMILES and InChIs

SMILES:
c1(c(cc(cc1)[N+](=O)[O-])OC)CBr
Canonical SMILES:
COc1cc(ccc1CBr)[N+](=O)[O-]
InChI:
InChI=1S/C8H8BrNO3/c1-13-8-4-7(10(11)12)3-2-6(8)5-9/h2-4H,5H2,1H3
InChIKey:
AQTWRBIMELKBOF-UHFFFAOYSA-N

Cite this record

CBID:804763 http://www.chembase.cn/molecule-804763.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-2-methoxy-4-nitrobenzene
IUPAC Traditional name
1-(bromomethyl)-2-methoxy-4-nitrobenzene
Synonyms
1-(BROMOMETHYL)-2-METHOXY-4-NITROBENZENE
CAS Number
90434-16-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21928 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21928 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) 2.528296  LogD (pH = 7.4) 2.528296 
Log P 2.528296  Molar Refractivity 51.6921 cm3
Polarizability 19.456635 Å3 Polar Surface Area 52.37 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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