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619-80-7 molecular structure
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4-nitrobenzamide

ChemBase ID: 84743
Molecular Formular: C7H6N2O3
Molecular Mass: 166.13414
Monoisotopic Mass: 166.03784206
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(cc1)C(=O)N)[O-]
Canonical SMILES:
NC(=O)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)
InChIKey:
ZESWUEBPRPGMTP-UHFFFAOYSA-N

Cite this record

CBID:84743 http://www.chembase.cn/molecule-84743.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitrobenzamide
IUPAC Traditional name
4-nitrobenzamide
Synonyms
4-Carbamoylnitrobenzene
4-Nitrobenzamide
4-Nitrobenzamide
4-硝基苯甲酰胺
CAS Number
619-80-7
EC Number
210-613-7
MDL Number
MFCD00007994
Beilstein Number
639263
PubChem SID
24851375
162071859
PubChem CID
12091

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.241689  H Acceptors
H Donor LogD (pH = 5.5) 0.76387006 
LogD (pH = 7.4) 0.76387084  Log P 0.7638703 
Molar Refractivity 41.4569 cm3 Polarizability 15.119337 Å3
Polar Surface Area 86.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
198-202°C expand Show data source
199-201 °C(lit.) expand Show data source
199-201°C expand Show data source
Storage Warning
Harfmul/Irritant expand Show data source
RTECS
CV5601000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
X expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
23/24/25 expand Show data source
Safety Statements
26-36/37 expand Show data source
27-28-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P311 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Purity
98% expand Show data source
98+% expand Show data source
Linear Formula
O2NC6H4CONH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 189286 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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INTERNET

INTERNET

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