Home > Compound List > Compound details
31706-23-7 molecular structure
click picture or here to close

ethyl 2-bromo-3-nitrobenzoate

ChemBase ID: 798031
Molecular Formular: C9H8BrNO4
Molecular Mass: 274.06812
Monoisotopic Mass: 272.96366974
SMILES and InChIs

SMILES:
c1(C(=O)OCC)c(c(ccc1)[N+](=O)[O-])Br
Canonical SMILES:
[O-][N+](=O)c1cccc(c1Br)C(=O)OCC
InChI:
InChI=1S/C9H8BrNO4/c1-2-15-9(12)6-4-3-5-7(8(6)10)11(13)14/h3-5H,2H2,1H3
InChIKey:
WTNZOABLVURCTP-UHFFFAOYSA-N

Cite this record

CBID:798031 http://www.chembase.cn/molecule-798031.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-bromo-3-nitrobenzoate
IUPAC Traditional name
ethyl 2-bromo-3-nitrobenzoate
Synonyms
2-Bromo-3-nitro-benzoic acid ethyl ester
CAS Number
31706-23-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10269 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10269 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) 3.0422676  LogD (pH = 7.4) 3.0422676 
Log P 3.0422676  Molar Refractivity 56.7752 cm3
Polarizability 21.534174 Å3 Polar Surface Area 69.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle