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66126-16-7 molecular structure
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1,2-bis(bromomethyl)-3-nitrobenzene

ChemBase ID: 291960
Molecular Formular: C8H7Br2NO2
Molecular Mass: 308.95468
Monoisotopic Mass: 306.88435247
SMILES and InChIs

SMILES:
[O-][N+](=O)c1cccc(CBr)c1CBr
Canonical SMILES:
BrCc1cccc(c1CBr)[N+](=O)[O-]
InChI:
InChI=1S/C8H7Br2NO2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H,4-5H2
InChIKey:
IQGHMTSQJHRRFH-UHFFFAOYSA-N

Cite this record

CBID:291960 http://www.chembase.cn/molecule-291960.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-bis(bromomethyl)-3-nitrobenzene
IUPAC Traditional name
1,2-bis(bromomethyl)-3-nitrobenzene
Synonyms
1,2-Bis(bromomethyl)-3-nitrobenzene
CAS Number
66126-16-7
PubChem SID
180677491
PubChem CID
12317751

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD238309 Please log in.
Data Source Data ID
PubChem 12317751 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4587047  LogD (pH = 7.4) 3.4587047 
Log P 3.4587047  Molar Refractivity 58.0793 cm3
Polarizability 21.710806 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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