2-methylfuran-3-carbonyl chloride

• ChemBase ID: 101929
• Molecular Formular: C6H5ClO2
• Molecular Mass: 144.5557
• Monoisotopic Mass: 143.99780708
• SMILES: c1(C(=O)Cl)c(occ1)C
• Canonical SMILES: Cc1occc1C(=O)Cl
• InChI: InChI=1S/C6H5ClO2/c1-4-5(6(7)8)2-3-9-4/h2-3H,1H3
• InChIKey: AFFZVBHMMXZNKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5555-00-0
• MDL Number: MFCD03421418
• PubChem SID: 162088570; 24885437
• PubChem CID: 2759850

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5039653
• LogD (pH = 7.4): 1.5039653
• Log P: 1.5039653
• Molar Refractivity: 34.8358 cm^3
• Polarizability: 12.812975 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 59-61 °C/12 mmHg; 59-61°C/12mm
• Flash Point: 168.8 °F; 76 °C; 76°C(169°F)
• Density: 1.239 g/mL at 25 °C; 1.24
• Refractive Index: 1.5055; n20/D 1.5052

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 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: 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
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 678597

Packaging
1 g in glass bottle