furan-3-carbonyl chloride

• ChemBase ID: 42225
• Molecular Formular: C5H3ClO2
• Molecular Mass: 130.52912
• Monoisotopic Mass: 129.98215702
• SMILES: c1(C(=O)Cl)cocc1
• Canonical SMILES: ClC(=O)c1cocc1
• InChI: InChI=1S/C5H3ClO2/c6-5(7)4-1-2-8-3-4/h1-3H
• InChIKey: BTUIFMCWPFMNRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-3-carbonyl chloride
• IUPAC Traditional name: furan-3-carbonyl chloride
• Synonyms: 3-Furoyl chloride; Furan-3-carbonyl chloride; 3-Furoyl chloride

Database IDs

• CAS Number: 26214-65-3
• MDL Number: MFCD02681970
• PubChem SID: 162046988
• PubChem CID: 2776123

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3044039
• LogD (pH = 7.4): 1.3044039
• Log P: 1.3044039
• Molar Refractivity: 29.6861 cm^3
• Polarizability: 11.070768 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-30 °C
• Boiling Point: 62-64°C/15mm; 65 °C @ 25mm Hg; 65°C/25mm
• Flash Point: 136.4 °F; 58 °C
• Refractive Index: n20/D 1.501

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Corrosive/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3094
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-29-34
• Safety Statements: 26-30-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3094 8/PG 2
• Supplemental Hazard Statements: Contact with water liberates toxic gas., Reacts violently with water.

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C5H3ClO2

DETAILS

Sigma Aldrich - 715689

Packaging
1, 5 g in glass bottle