5-nitrofuran-2-carbonyl chloride

• ChemBase ID: 84410
• Molecular Formular: C5H2ClNO4
• Molecular Mass: 175.52668
• Monoisotopic Mass: 174.96723523
• SMILES: [N+](=O)(c1ccc(o1)C(=O)Cl)[O-]
• Canonical SMILES: ClC(=O)c1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C5H2ClNO4/c6-5(8)3-1-2-4(11-3)7(9)10/h1-2H
• InChIKey: OLEFNFXYGGTROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitrofuran-2-carbonyl chloride
• IUPAC Traditional name: 5-nitrofuran-2-carbonyl chloride
• Synonyms: 5-Nitrofuran-2-carbonyl chloride; 5-NITRO-2-FUROYL CHLORIDE; 5-Nitro-2-furoyl chloride; 5-硝基-2-糠酰氯

Database IDs

• CAS Number: 25084-14-4
• EC Number: 246-607-6
• MDL Number: MFCD00039564
• Beilstein Number: 139693
• PubChem SID: 162071526
• PubChem CID: 90711

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2536802
• LogD (pH = 7.4): 1.2536802
• Log P: 1.2536802
• Molar Refractivity: 35.1374 cm^3
• Polarizability: 13.210186 Å^3
• Polar Surface Area: 73.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-41 °C; 38-42°C
• Boiling Point: 137-140°C/15mm
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3096
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C5H2ClNO4

DETAILS

MP Biomedicals - 05211756

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 683752

Packaging
5, 25 g in glass bottle