1-benzofuran-2-carbonyl chloride

• ChemBase ID: 30184
• Molecular Formular: C9H5ClO2
• Molecular Mass: 180.5878
• Monoisotopic Mass: 179.99780708
• SMILES: c1(oc2c(c1)cccc2)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C9H5ClO2/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H
• InChIKey: ZJDRDTZQVOCKPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-2-carbonyl chloride
• IUPAC Traditional name: 1-benzofuran-2-carbonyl chloride
• Synonyms: Benzofuran-2-carbonyl chloride; 1-benzofuran-2-carbonyl chloride; Benzo[b]furan-2-carbonyl chloride 97%; Benzofuran-2-carbonyl chloride; 1-苯并呋喃-2-羰酰氯

Database IDs

• CAS Number: 41717-28-6
• MDL Number: MFCD01659782
• PubChem SID: 160993491
• PubChem CID: 38949

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2432828
• LogD (pH = 7.4): 2.2432828
• Log P: 2.2432828
• Molar Refractivity: 45.8913 cm^3
• Polarizability: 18.462866 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-57 °C; 54-56°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• RTECS: DF6471000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H5ClO2

DETAILS

Sigma Aldrich - 715697

Packaging
1 g in glass bottle