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10572-16-4 molecular structure
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3-(4-nitrophenoxy)propanoic acid

ChemBase ID: 74512
Molecular Formular: C9H9NO5
Molecular Mass: 211.17146
Monoisotopic Mass: 211.04807239
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(cc1)OCCC(=O)O)[O-]
Canonical SMILES:
OC(=O)CCOc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C9H9NO5/c11-9(12)5-6-15-8-3-1-7(2-4-8)10(13)14/h1-4H,5-6H2,(H,11,12)
InChIKey:
RRQDYEMTBDVXQY-UHFFFAOYSA-N

Cite this record

CBID:74512 http://www.chembase.cn/molecule-74512.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-nitrophenoxy)propanoic acid
IUPAC Traditional name
3-(4-nitrophenoxy)propanoic acid
Synonyms
3-(4-Nitrophenoxy)propionic acid
3-(4-nitrophenoxy)propanoic acid
CAS Number
10572-16-4
MDL Number
MFCD00043748
PubChem SID
162039431
PubChem CID
351535

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 351535 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.059621  H Acceptors
H Donor LogD (pH = 5.5) -0.9373888 
LogD (pH = 7.4) -1.9965173  Log P 1.4705548 
Molar Refractivity 50.6299 cm3 Polarizability 19.053831 Å3
Polar Surface Area 92.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
116 - 118°C expand Show data source
Hydrophobicity(logP)
1.653 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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