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13296-94-1 molecular structure
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2-bromo-4-nitroaniline

ChemBase ID: 21570
Molecular Formular: C6H5BrN2O2
Molecular Mass: 217.0201
Monoisotopic Mass: 215.95343941
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c(cc1)N)Br)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(c(c1)Br)N
InChI:
InChI=1S/C6H5BrN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2
InChIKey:
CGPPWNTVTNCHDO-UHFFFAOYSA-N

Cite this record

CBID:21570 http://www.chembase.cn/molecule-21570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-nitroaniline
IUPAC Traditional name
benzenamine, 2-bromo-4-nitro-
Synonyms
2-Bromo-4-nitroaniline
2-bromo-4-nitrophenylamine
4-Amino-3-bromonitrobenzene
CAS Number
13296-94-1
MDL Number
MFCD00025152
PubChem SID
160984877
PubChem CID
25840

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.632742  H Acceptors
H Donor LogD (pH = 5.5) 1.8530533 
LogD (pH = 7.4) 1.8530567  Log P 1.8530567 
Molar Refractivity 44.7017 cm3 Polarizability 16.373241 Å3
Polar Surface Area 69.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
98-100°C expand Show data source
99 - 101°C expand Show data source
Hydrophobicity(logP)
2.269 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
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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