5-(3-nitrophenyl)furan-2-carboxylic acid

• ChemBase ID: 121795
• Molecular Formular: C11H7NO5
• Molecular Mass: 233.17698
• Monoisotopic Mass: 233.03242233
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 13130-13-7
• MDL Number: MFCD00778533
• PubChem SID: 162216148; 24868362
• PubChem CID: 776815

CALCULATED PROPERTIES

• Acid pKa: 3.1379783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1370444
• LogD (pH = 7.4): -1.2574441
• Log P: 2.198286
• Molar Refractivity: 58.0435 cm^3
• Polarizability: 22.394882 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-260 °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): C11H7NO5

DETAILS

Sigma Aldrich - 447781

Packaging
1, 5 g in glass bottle