5-(4-chloro-3-nitrophenyl)furan-2-carbonyl chloride

• ChemBase ID: 297482
• Molecular Formular: C11H5Cl2NO4
• Molecular Mass: 286.0677
• Monoisotopic Mass: 284.95956301
• SMILES: c1cc(c(cc1c1ccc(o1)C(=O)Cl)[N+](=O)[O-])Cl
• Canonical SMILES: ClC(=O)c1ccc(o1)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C11H5Cl2NO4/c12-7-2-1-6(5-8(7)14(16)17)9-3-4-10(18-9)11(13)15/h1-5H
• InChIKey: YASHGRDOYUBRTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-3-nitrophenyl)furan-2-carbonyl chloride
• IUPAC Traditional name: 5-(4-chloro-3-nitrophenyl)furan-2-carbonyl chloride
• Synonyms: 5-(4-Chloro-3-nitrophenyl)-2-furoyl chloride; 5-(4-氯-3-硝基苯基)呋喃-2-甲酰氯

Database IDs

• CAS Number: 638160-09-5
• MDL Number: MFCD02258014
• PubChem SID: 180683013
• PubChem CID: 2772077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3356605
• LogD (pH = 7.4): 3.3356605
• Log P: 3.3356605
• Molar Refractivity: 65.7026 cm^3
• Polarizability: 25.796892 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