3-methylfuran-2-carbonyl chloride

• ChemBase ID: 90254
• Molecular Formular: C6H5ClO2
• Molecular Mass: 144.5557
• Monoisotopic Mass: 143.99780708
• SMILES: o1ccc(c1C(=O)Cl)C
• Canonical SMILES: ClC(=O)c1occc1C
• InChI: InChI=1S/C6H5ClO2/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3
• InChIKey: DFXNZMRXFMWEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylfuran-2-carbonyl chloride
• IUPAC Traditional name: 3-methylfuran-2-carbonyl chloride
• Synonyms: 3-Methylfuran-2-carbonyl chloride; 3-Methyl-2-furoyl chloride; 3-Methyl-2-furoyl chloride; 3-Methylfuran-2-carbonyl chloride; 3-甲基-2-呋喃甲酰氯; 3-甲基呋喃-2-碳酰氯

Database IDs

• CAS Number: 22601-06-5
• MDL Number: MFCD04116373
• PubChem SID: 162077088; 24885436
• PubChem CID: 2796674

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7378263
• LogD (pH = 7.4): 1.7378263
• Log P: 1.7378263
• Molar Refractivity: 34.6048 cm^3
• Polarizability: 12.815984 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-70.5 °C/14 mmHg; 70-70.5°C/14mm
• Flash Point: 188.6 °F; 87 °C; 88°C
• Density: 1.263; 1.263 g/mL at 25 °C
• Refractive Index: 1.5325; n20/D 1.5325

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 678589

Packaging
1 g in glass bottle