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16642-79-8 molecular structure
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3-(4-nitrophenyl)propanoic acid

ChemBase ID: 92158
Molecular Formular: C9H9NO4
Molecular Mass: 195.17206
Monoisotopic Mass: 195.05315777
SMILES and InChIs

SMILES:
O=C(CCc1ccc(cc1)[N+](=O)[O-])O
Canonical SMILES:
OC(=O)CCc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)
InChIKey:
VZOPVJNBOQOLPN-UHFFFAOYSA-N

Cite this record

CBID:92158 http://www.chembase.cn/molecule-92158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-nitrophenyl)propanoic acid
IUPAC Traditional name
3-(4-nitrophenyl)propanoic acid
Synonyms
3-(4-Nitrophenyl)propionic acid
3-(4-Nitrophenyl)propanoic acid
CAS Number
16642-79-8
MDL Number
MFCD00126834
PubChem SID
162078856
PubChem CID
85526

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3167725  H Acceptors
H Donor LogD (pH = 5.5) -0.1713796 
LogD (pH = 7.4) -1.4269472  Log P 1.9955469 
Molar Refractivity 49.2913 cm3 Polarizability 18.310999 Å3
Polar Surface Area 83.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
164-168°C expand Show data source
Partition Coefficient
1.694 expand Show data source
Hydrophobicity(logP)
1.646 expand Show data source
Storage Warning
Harmful expand Show data source
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-P501A expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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