[5-(4-nitrophenyl)furan-2-yl]methanol

• ChemBase ID: 120683
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: [N+](=O)(c1ccc(c2oc(cc2)CO)cc1)[O-]
• Canonical SMILES: OCc1ccc(o1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H9NO4/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-6,13H,7H2
• InChIKey: SRCRGLMTENDDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-nitrophenyl)furan-2-yl]methanol
• IUPAC Traditional name: [5-(4-nitrophenyl)furan-2-yl]methanol
• Synonyms: (5-(4-nitrophenyl)furan-2-yl)methanol; 5-(4-Nitrophenyl)-2-furanmethanol; 5-(4-Nitrophenyl)furfuryl alcohol; 5-(4-硝基苯基)呋喃甲醇; 5-(4-硝基苯基)糠醇

Database IDs

• CAS Number: 33342-30-2
• MDL Number: MFCD00239351
• PubChem SID: 24867313; 162215036
• PubChem CID: 688256

CALCULATED PROPERTIES

• Acid pKa: 13.766157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7733533
• LogD (pH = 7.4): 1.7733532
• Log P: 1.7733533
• Molar Refractivity: 57.6032 cm^3
• Polarizability: 22.46804 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-138 °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): C11H9NO4

DETAILS

Sigma Aldrich - 436933

Packaging
1 g in glass bottle