2,5-dimethylfuran-3-carbonyl chloride

• ChemBase ID: 56650
• Molecular Formular: C7H7ClO2
• Molecular Mass: 158.58228
• Monoisotopic Mass: 158.01345714
• SMILES: c1(c(oc(c1)C)C)C(=O)Cl
• Canonical SMILES: Cc1oc(c(c1)C(=O)Cl)C
• InChI: InChI=1S/C7H7ClO2/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3
• InChIKey: RWORXZHVOUPMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylfuran-3-carbonyl chloride
• IUPAC Traditional name: 2,5-dimethylfuran-3-carbonyl chloride
• Synonyms: 2,5-Dimethylfuran-3-carbonyl chloride; 2,5-Dimethylfuran-3-carbonyl chloride; 2,5-dimethylfuran-3-carbonyl chloride; 2,5-Dimethyl-3-furoyl chloride; 2,4-Dimethylfuran-3-carbonyl chloride; 2,5-Dimethyl-3-furoyl chloride; 2,5-二甲基-3-呋喃甲酰氯

Database IDs

• CAS Number: 50990-93-7
• EC Number: 000-000-0
• MDL Number: MFCD00221073
• Beilstein Number: 116198
• PubChem SID: 162061413; 24877764
• PubChem CID: 2734804

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7035265
• LogD (pH = 7.4): 1.7035265
• Log P: 1.7035265
• Molar Refractivity: 39.9855 cm^3
• Polarizability: 14.559179 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20°C; 20°C
• Boiling Point: 203 °C(lit.); 203°C; 87-89°C/15mm
• Flash Point: 197.6 °F; 92 °C; 92°C
• Density: 1.19 g/mL at 25 °C(lit.); 1.190
• Refractive Index: 1.5058; n20/D 1.507(lit.)
• Partition Coefficient: 1.62

Safety Information

• Storage Warning: Corrosive; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H7ClO2

DETAILS

Sigma Aldrich - 530638

Packaging
1, 5 g in glass bottle