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99512-09-1 molecular structure
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methyl 3-amino-4-nitrobenzoate

ChemBase ID: 54729
Molecular Formular: C8H8N2O4
Molecular Mass: 196.16012
Monoisotopic Mass: 196.04840675
SMILES and InChIs

SMILES:
[N+](=O)(c1c(cc(C(=O)OC)cc1)N)[O-]
Canonical SMILES:
COC(=O)c1ccc(c(c1)N)[N+](=O)[O-]
InChI:
InChI=1S/C8H8N2O4/c1-14-8(11)5-2-3-7(10(12)13)6(9)4-5/h2-4H,9H2,1H3
InChIKey:
ZGVYPBINPLNBDH-UHFFFAOYSA-N

Cite this record

CBID:54729 http://www.chembase.cn/molecule-54729.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-amino-4-nitrobenzoate
IUPAC Traditional name
methyl 3-amino-4-nitrobenzoate
Synonyms
5-(Methoxycarbonyl)-2-nitroaniline
2-Amino-4-(methoxycarbonyl)nitrobenzene
Methyl 3-amino-4-nitrobenzoate 95+%
Methyl 3-amino-4-nitrobenzoate
CAS Number
99512-09-1
MDL Number
MFCD00017008
PubChem SID
162059492
PubChem CID
15892778

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15892778 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 1.737781  Molar Refractivity 50.1084 cm3
Polarizability 17.875196 Å3 Polar Surface Area 98.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 15.197728  H Acceptors
H Donor LogD (pH = 5.5) 1.737781 
LogD (pH = 7.4) 1.737781 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
201 - 203 °C expand Show data source
201-203°C expand Show data source
Storage Warning
Harmful/Irritant 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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