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

• ChemBase ID: 137992
• Molecular Formular: C12H9NO5
• Molecular Mass: 247.20356
• Monoisotopic Mass: 247.04807239
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 55377-91-8
• MDL Number: MFCD00274246
• PubChem SID: 24868366; 162232251
• PubChem CID: 688283

CALCULATED PROPERTIES

• Acid pKa: 3.1262236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36543038
• LogD (pH = 7.4): -0.7458374
• Log P: 2.7117074
• Molar Refractivity: 63.0847 cm^3
• Polarizability: 24.15795 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-195 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H9NO5

DETAILS

Sigma Aldrich - 447838

Packaging
1 g in glass bottle