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

• ChemBase ID: 297480
• Molecular Formular: C11H5Cl2NO4
• Molecular Mass: 286.0677
• Monoisotopic Mass: 284.95956301
• SMILES: c1cc(c(cc1[N+](=O)[O-])Cl)c1ccc(o1)C(=O)Cl
• Canonical SMILES: Clc1cc(ccc1c1ccc(o1)C(=O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C11H5Cl2NO4/c12-8-5-6(14(16)17)1-2-7(8)9-3-4-10(18-9)11(13)15/h1-5H
• InChIKey: BQTYBZIOLAXUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 380594-11-6
• MDL Number: MFCD02258011
• PubChem SID: 180683011
• PubChem CID: 4484926

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: 25.781979 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