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13130-13-7 molecular structure
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5-(3-nitrophenyl)furan-2-carboxylic acid

ChemBase ID: 121795
Molecular Formular: C11H7NO5
Molecular Mass: 233.17698
Monoisotopic Mass: 233.03242233
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c2oc(cc2)C(=O)O)ccc1)[O-]
Canonical SMILES:
OC(=O)c1ccc(o1)c1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C11H7NO5/c13-11(14)10-5-4-9(17-10)7-2-1-3-8(6-7)12(15)16/h1-6H,(H,13,14)
InChIKey:
XWQLGLUTQIKSAJ-UHFFFAOYSA-N

Cite this record

CBID:121795 http://www.chembase.cn/molecule-121795.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(3-nitrophenyl)furan-2-carboxylic acid
IUPAC Traditional name
5-(3-nitrophenyl)furan-2-carboxylic acid
Synonyms
5-(3-nitrophenyl)furan-2-carboxylic acid
5-(3-Nitrophenyl)-2-furancarboxylic acid
5-(3-Nitrophenyl)-2-furoic acid
5-(3-硝基苯)-2-呋喃甲酸
5-(3-硝基苯基)-2-糠酸
CAS Number
13130-13-7
MDL Number
MFCD00778533
PubChem SID
162216148
24868362
PubChem CID
776815

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 776815 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1379783  H Acceptors
H Donor LogD (pH = 5.5) -0.1370444 
LogD (pH = 7.4) -1.2574441  Log P 2.198286 
Molar Refractivity 58.0435 cm3 Polarizability 22.394882 Å3
Polar Surface Area 96.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
252-260 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C11H7NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 447781 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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