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

• ChemBase ID: 297473
• Molecular Formular: C12H8ClNO4
• Molecular Mass: 265.64922
• Monoisotopic Mass: 265.01418542
• SMILES: Cc1cc(ccc1c1ccc(o1)C(=O)Cl)[N+](=O)[O-]
• Canonical SMILES: Cc1cc(ccc1c1ccc(o1)C(=O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C12H8ClNO4/c1-7-6-8(14(16)17)2-3-9(7)10-4-5-11(18-10)12(13)15/h2-6H,1H3
• InChIKey: VBNSSVYGFDMJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methyl-4-nitrophenyl)furan-2-carbonyl chloride
• IUPAC Traditional name: 5-(2-methyl-4-nitrophenyl)furan-2-carbonyl chloride
• Synonyms: 5-(2-Methyl-4-nitrophenyl)furan-2-carbonyl chloride; 5-(2-甲基-4-硝基苯)呋喃-2-甲酰氯

Database IDs

• CAS Number: 381178-60-5
• MDL Number: MFCD02257980
• PubChem SID: 180683004
• PubChem CID: 4484671

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.245037
• LogD (pH = 7.4): 3.245037
• Log P: 3.245037
• Molar Refractivity: 65.939 cm^3
• Polarizability: 25.579514 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: II
• Risk Statements: 34
• Safety Statements: 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