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116529-60-3 molecular structure
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2-bromo-3,5-dinitrobenzoic acid

ChemBase ID: 87922
Molecular Formular: C7H3BrN2O6
Molecular Mass: 291.01252
Monoisotopic Mass: 289.91744783
SMILES and InChIs

SMILES:
O=C(c1c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])Br)O
Canonical SMILES:
[O-][N+](=O)c1cc(C(=O)O)c(c(c1)[N+](=O)[O-])Br
InChI:
InChI=1S/C7H3BrN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12)
InChIKey:
BBKJKUFARRJPRP-UHFFFAOYSA-N

Cite this record

CBID:87922 http://www.chembase.cn/molecule-87922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-3,5-dinitrobenzoic acid
IUPAC Traditional name
2-bromo-3,5-dinitrobenzoic acid
Synonyms
2-Bromo-3,5-dinitrobenzoic acid
CAS Number
116529-60-3
MDL Number
MFCD00458630
PubChem SID
162074962
PubChem CID
3769937

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3769937 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4655101  H Acceptors
H Donor LogD (pH = 5.5) -0.6347981 
LogD (pH = 7.4) -1.2331599  Log P 2.2795498 
Molar Refractivity 55.5864 cm3 Polarizability 19.925123 Å3
Polar Surface Area 128.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
213-216°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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