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619-17-0 molecular structure
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2-amino-4-nitrobenzoic acid

ChemBase ID: 10647
Molecular Formular: C7H6N2O4
Molecular Mass: 182.13354
Monoisotopic Mass: 182.03275668
SMILES and InChIs

SMILES:
c1c(cc(c(c1)C(=O)O)N)[N+](=O)[O-]
Canonical SMILES:
OC(=O)c1ccc(cc1N)[N+](=O)[O-]
InChI:
InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)
InChIKey:
UEALKTCRMBVTFN-UHFFFAOYSA-N

Cite this record

CBID:10647 http://www.chembase.cn/molecule-10647.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-nitrobenzoic acid
IUPAC Traditional name
2-amino-4-nitrobenzoic acid
Synonyms
4-Nitroanthranilic acid
4-Nitroanthranilic Acid
2-Amino-4-nitrobenzoic acid
4-Nitroanthranilic acid
2-Amino-4-nitrobenzoic acid 98+%
4-硝基邻氨基苯甲酸
CAS Number
619-17-0
EC Number
210-583-5
MDL Number
MFCD00007262
PubChem SID
24864028
160973954
PubChem CID
12076

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7879078  H Acceptors
H Donor LogD (pH = 5.5) -0.3283231 
LogD (pH = 7.4) -1.8789061  Log P 1.391887 
Molar Refractivity 44.3351 cm3 Polarizability 15.830378 Å3
Polar Surface Area 106.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
257 - 259°C expand Show data source
257 °C (dec.)(lit.) expand Show data source
268°C(dec) expand Show data source
Hydrophobicity(logP)
1.406 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
CB3675000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
95% expand Show data source
95+% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
O2NC6H3-2-(NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 385468 external link
Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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