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144189-66-2 molecular structure
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3-nitrosobenzamide

ChemBase ID: 130664
Molecular Formular: C7H6N2O2
Molecular Mass: 150.13474
Monoisotopic Mass: 150.04292744
SMILES and InChIs

SMILES:
c1cc(cc(c1)N=O)C(=O)N
Canonical SMILES:
O=Nc1cccc(c1)C(=O)N
InChI:
InChI=1S/C7H6N2O2/c8-7(10)5-2-1-3-6(4-5)9-11/h1-4H,(H2,8,10)
InChIKey:
OZUBORKYZRYLSQ-UHFFFAOYSA-N

Cite this record

CBID:130664 http://www.chembase.cn/molecule-130664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-nitrosobenzamide
IUPAC Traditional name
3-nitrosobenzamide
Synonyms
3-Nitrosobenzamide
3-亚硝基苯酰胺
CAS Number
144189-66-2
MDL Number
MFCD00214342
PubChem SID
24897855
162224942
PubChem CID
1679

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N8153 external link Add to cart Please log in.
Data Source Data ID
PubChem 1679 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.5989275  H Donor
LogD (pH = 5.5) 0.90159166  LogD (pH = 7.4) 0.9015944 
Log P 0.90159416  Polarizability 14.218628 Å3
Polar Surface Area 72.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
Molar Refractivity 40.7098 cm3

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1759 expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
35 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
RID/ADR
UN 1759 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% expand Show data source
Grade
analytical standard, for drug analysis expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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