Home > Compound List > Compound details
55377-91-8 molecular structure
click picture or here to close

5-(4-methyl-2-nitrophenyl)furan-2-carboxylic acid

ChemBase ID: 137992
Molecular Formular: C12H9NO5
Molecular Mass: 247.20356
Monoisotopic Mass: 247.04807239
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)[N+](=O)[O-])c1ccc(o1)C(=O)O
Canonical SMILES:
Cc1ccc(c(c1)[N+](=O)[O-])c1ccc(o1)C(=O)O
InChI:
InChI=1S/C12H9NO5/c1-7-2-3-8(9(6-7)13(16)17)10-4-5-11(18-10)12(14)15/h2-6H,1H3,(H,14,15)
InChIKey:
UNSSRIPGQQOYLI-UHFFFAOYSA-N

Cite this record

CBID:137992 http://www.chembase.cn/molecule-137992.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-methyl-2-nitrophenyl)furan-2-carboxylic acid
IUPAC Traditional name
5-(4-methyl-2-nitrophenyl)furan-2-carboxylic acid
Synonyms
5-(4-Methyl-2-nitrophenyl)-2-furancarboxylic acid
5-(4-Methyl-2-nitrophenyl)-2-furoic acid
5-(4-甲基-2-硝基苯基)-2-呋喃甲酸
5-(4-甲基-2-硝基苯基)-2-糠酸
CAS Number
55377-91-8
MDL Number
MFCD00274246
PubChem SID
24868366
162232251
PubChem CID
688283

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
447838 external link Add to cart Please log in.
Data Source Data ID
PubChem 688283 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1262236  H Acceptors
H Donor LogD (pH = 5.5) 0.36543038 
LogD (pH = 7.4) -0.7458374  Log P 2.7117074 
Molar Refractivity 63.0847 cm3 Polarizability 24.15795 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
193-195 °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)
C12H9NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 447838 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle