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115665-95-7 molecular structure
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1-bromo-3-(2-nitroethenyl)benzene

ChemBase ID: 815978
Molecular Formular: C8H6BrNO2
Molecular Mass: 228.04274
Monoisotopic Mass: 226.95819044
SMILES and InChIs

SMILES:
C(=C[N+](=O)[O-])c1cc(ccc1)Br
Canonical SMILES:
[O-][N+](=O)C=Cc1cccc(c1)Br
InChI:
InChI=1S/C8H6BrNO2/c9-8-3-1-2-7(6-8)4-5-10(11)12/h1-6H
InChIKey:
NWHBBZILZXZIBO-UHFFFAOYSA-N

Cite this record

CBID:815978 http://www.chembase.cn/molecule-815978.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-(2-nitroethenyl)benzene
IUPAC Traditional name
1-bromo-3-(2-nitroethenyl)benzene
Synonyms
1-(3-BROMOPHENYL)-2-NITROETHENE
CAS Number
115665-95-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O39444 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O39444 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) 2.9054008  LogD (pH = 7.4) 2.9054008 
Log P 2.9054008  Molar Refractivity 48.6669 cm3
Polarizability 18.62804 Å3 Polar Surface Area 43.14 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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