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

• ChemBase ID: 5057
• Molecular Formular: C11H7NO5
• Molecular Mass: 233.17698
• Monoisotopic Mass: 233.03242233
• SMILES: OC(=O)c1oc(cc1)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1c1ccc(o1)C(=O)O
• InChI: InChI=1S/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,13,14)
• InChIKey: XUFDYUSOQQYQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-nitrophenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2-nitrophenyl)furan-2-carboxylic acid
• Synonyms: 5-(2-NITROPHENYL)-2-FUROIC ACID; 5-(2-Nitrophenyl)-2-furancarboxylic acid; 5-(2-Nitrophenyl)-2-furoic acid; 5-(2-nitrophenyl)furan-2-carboxylic acid; 5-(2-硝基苯)-2-呋喃甲酸; 5-(2-硝基苯基)-2-糠酸

Database IDs

• CAS Number: 29048-34-8
• MDL Number: MFCD00274243
• PubChem SID: 24868361; 160968488; 99443879
• PubChem CID: 736027

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1254525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14870837
• LogD (pH = 7.4): -1.2593764
• Log P: 2.198286
• Molar Refractivity: 58.0435 cm^3
• Polarizability: 22.403389 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.36
• LOG S: -3.47
• Solubility (Water): 7.93e-02 g/l

PROPERTIES

Physical Property

• Melting Point: 216-219 °C(lit.); 217 - 219°C
• Hydrophobicity(logP): 2.944

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%; 97%
• Empirical Formula (Hill Notation): C11H7NO5

DETAILS

DrugBank - DB07408

Drug information: experimental

Sigma Aldrich - 447773

Packaging
5 g in glass bottle