(2E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid

• ChemBase ID: 120668
• Molecular Formular: C13H9NO5
• Molecular Mass: 259.21426
• Monoisotopic Mass: 259.04807239
• SMILES: [N+](=O)(c1c(c2oc(cc2)/C=C/C(=O)O)cccc1)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C13H9NO5/c15-13(16)8-6-9-5-7-12(19-9)10-3-1-2-4-11(10)14(17)18/h1-8H,(H,15,16)/b8-6+
• InChIKey: AOSUZFHFKHDFMW-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid; 3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid; 3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic acid
• Synonyms: (E)-3-(5-(2-nitrophenyl)furan-2-yl)acrylic acid; 3-(5-(2-Nitrophenyl)furan-2-yl)acrylic acid; 3-(5-(2-硝基苯基)呋喃-2-基)丙烯酸

Database IDs

• CAS Number: 58110-36-4
• MDL Number: MFCD00551680
• PubChem SID: 24883068; 162215021
• PubChem CID: 776806

CALCULATED PROPERTIES

• Acid pKa: 3.4382138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6525547
• LogD (pH = 7.4): -0.6893914
• Log P: 2.7035437
• Molar Refractivity: 67.7892 cm^3
• Polarizability: 25.904602 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-181 °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: 97%
• Empirical Formula (Hill Notation): C13H9NO5