5-(4-nitrophenyl)furan-2-carbonyl chloride

• ChemBase ID: 297487
• Molecular Formular: C11H6ClNO4
• Molecular Mass: 251.62264
• Monoisotopic Mass: 250.99853536
• SMILES: c1cc(ccc1c1ccc(o1)C(=O)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1ccc(o1)C(=O)Cl
• InChI: InChI=1S/C11H6ClNO4/c12-11(14)10-6-5-9(17-10)7-1-3-8(4-2-7)13(15)16/h1-6H
• InChIKey: IFEAELRKQSGSSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-nitrophenyl)furan-2-carbonyl chloride
• IUPAC Traditional name: 5-(4-nitrophenyl)furan-2-carbonyl chloride
• Synonyms: 5-(4-Nitrophenyl)-2-furoyl chloride; 5-(4-硝基苯基)呋喃-2-甲酰氯

Database IDs

• CAS Number: 60335-99-1
• MDL Number: MFCD02258038
• PubChem SID: 180683018
• PubChem CID: 3829983

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7316158
• LogD (pH = 7.4): 2.7316158
• Log P: 2.7316158
• Molar Refractivity: 60.8978 cm^3
• Polarizability: 23.824358 Å^3
• Polar Surface Area: 73.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A