3-methyl-1-benzofuran-2-carbonyl chloride

• ChemBase ID: 12744
• Molecular Formular: C10H7ClO2
• Molecular Mass: 194.61438
• Monoisotopic Mass: 194.01345714
• SMILES: c1ccc2c(c1)c(c(o2)C(=O)Cl)C
• Canonical SMILES: ClC(=O)c1oc2c(c1C)cccc2
• InChI: InChI=1S/C10H7ClO2/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3
• InChIKey: QEULGCOIYWPYIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-benzofuran-2-carbonyl chloride
• IUPAC Traditional name: 3-methyl-1-benzofuran-2-carbonyl chloride
• Synonyms: 3-Methyl-benzofuran-2-carbonyl chloride; 3-Methylbenzofuran-2-carbonyl chloride; 3-甲基苯并呋喃-2-碳酰氯

Database IDs

• CAS Number: 2256-86-2
• MDL Number: MFCD01940394
• PubChem SID: 160976051; 24878545
• PubChem CID: 2734803

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7567043
• LogD (pH = 7.4): 2.7567043
• Log P: 2.7567043
• Molar Refractivity: 50.9325 cm^3
• Polarizability: 20.225254 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-77 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• 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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H7ClO2

DETAILS

Sigma Aldrich - 541540

Packaging
1, 5 g in glass bottle