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41263-74-5 molecular structure
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4-(methylamino)-3-nitrobenzoic acid

ChemBase ID: 49207
Molecular Formular: C8H8N2O4
Molecular Mass: 196.16012
Monoisotopic Mass: 196.04840675
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(C(=O)O)ccc1NC)[O-]
Canonical SMILES:
CNc1ccc(cc1[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C8H8N2O4/c1-9-6-3-2-5(8(11)12)4-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)
InChIKey:
KSMLIIWEQBYUKA-UHFFFAOYSA-N

Cite this record

CBID:49207 http://www.chembase.cn/molecule-49207.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(methylamino)-3-nitrobenzoic acid
IUPAC Traditional name
4-(methylamino)-3-nitrobenzoic acid
Synonyms
4-(Methylamino)-3-nitrobenzoic acid
NSC 138300
CAS Number
41263-74-5
MDL Number
MFCD00464322
PubChem SID
162053970
PubChem CID
283475

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1797466  H Acceptors
H Donor LogD (pH = 5.5) 0.35571748 
LogD (pH = 7.4) -1.3535435  Log P 1.693591 
Molar Refractivity 49.8285 cm3 Polarizability 17.640041 Å3
Polar Surface Area 92.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
>300°C expand Show data source
311 - 313°C expand Show data source
Hydrophobicity(logP)
2.109 expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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