5-methylfuran-2-carbonyl chloride

• ChemBase ID: 18231
• Molecular Formular: C6H5ClO2
• Molecular Mass: 144.5557
• Monoisotopic Mass: 143.99780708
• SMILES: c1(oc(cc1)C)C(=O)Cl
• Canonical SMILES: Cc1ccc(o1)C(=O)Cl
• InChI: InChI=1S/C6H5ClO2/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3
• InChIKey: ZURUVZFDEVKNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylfuran-2-carbonyl chloride
• IUPAC Traditional name: 5-methylfuran-2-carbonyl chloride
• Synonyms: 5-Methyl-furan-2-carbonyl chloride; 5-Methylfuran-2-carbonyl chloride; 5-Methyl-2-furoyl chloride; 5-Methyl-2-furoyl chloride; 5-Methylfuran-2-carbonyl chloride; 5-甲基-2-糠酰氯; 5-甲基-2-糠酰氯; 5-甲基呋喃-2-碳酰氯

Database IDs

• CAS Number: 14003-11-3
• MDL Number: MFCD03421416
• PubChem SID: 24885435; 160981538
• PubChem CID: 2759851

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4239663
• LogD (pH = 7.4): 1.4239663
• Log P: 1.4239663
• Molar Refractivity: 34.7133 cm^3
• Polarizability: 12.817552 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-30°C; 27-31 °C
• Flash Point: 195.8 °F; 91 °C; 91°C(196°F)

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34; 36
• Safety Statements: 20-26-36/37/39-45; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H319
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H5ClO2

DETAILS

Sigma Aldrich - 678570

Packaging
1 g in glass bottle