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70001-47-7 molecular structure
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N-butyl-3-nitrobenzamide

ChemBase ID: 292112
Molecular Formular: C11H14N2O3
Molecular Mass: 222.24046
Monoisotopic Mass: 222.10044232
SMILES and InChIs

SMILES:
O=C(NCCCC)c1cccc([N+](=O)[O-])c1
Canonical SMILES:
CCCCNC(=O)c1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C11H14N2O3/c1-2-3-7-12-11(14)9-5-4-6-10(8-9)13(15)16/h4-6,8H,2-3,7H2,1H3,(H,12,14)
InChIKey:
PLKPLRMLCSBJKV-UHFFFAOYSA-N

Cite this record

CBID:292112 http://www.chembase.cn/molecule-292112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-butyl-3-nitrobenzamide
IUPAC Traditional name
N-butyl-3-nitrobenzamide
Synonyms
N-Butyl-3-nitrobenzamide
N-n-Butyl-3-nitrobenzamide
CAS Number
70001-47-7
MDL Number
MFCD00458983
PubChem SID
180677643
PubChem CID
347748

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 347748 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 13.892037 
H Acceptors H Donor
LogD (pH = 5.5) 2.3114452  LogD (pH = 7.4) 2.3114452 
Log P 2.3114455  Molar Refractivity 61.2314 cm3
Polarizability 22.41962 Å3 Polar Surface Area 74.92 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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