Home > Compound List > Compound details
1588-83-6 molecular structure
click picture or here to close

4-amino-3-nitrobenzoic acid

ChemBase ID: 49255
Molecular Formular: C7H6N2O4
Molecular Mass: 182.13354
Monoisotopic Mass: 182.03275668
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(C(=O)O)ccc1N)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc(ccc1N)C(=O)O
InChI:
InChI=1S/C7H6N2O4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,8H2,(H,10,11)
InChIKey:
ZZNAYFWAXZJITH-UHFFFAOYSA-N

Cite this record

CBID:49255 http://www.chembase.cn/molecule-49255.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-3-nitrobenzoic acid
IUPAC Traditional name
4-amino-3-nitrobenzoic acid
Synonyms
4-Amino-3-nitrobenzoic acid
4-Amino-3-nitrobenzoic acid
4-Amino-3-nitro-benzoic acid
4-氨基-3-硝基苯甲酸
CAS Number
1588-83-6
EC Number
216-453-4
MDL Number
MFCD00017009
Beilstein Number
645206
PubChem SID
24854918
162054018
PubChem CID
74115

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.191514  H Acceptors
H Donor LogD (pH = 5.5) 0.0651649 
LogD (pH = 7.4) -1.6473255  Log P 1.391887 
Molar Refractivity 44.3351 cm3 Polarizability 15.829878 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
280 °C (dec.)(lit.) expand Show data source
290 - 292°C expand Show data source
ca 290°C dec. expand Show data source
Hydrophobicity(logP)
1.716 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
H2NC6H3(NO2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 248118 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle