2H-1,3-benzodioxole-5-carbonyl chloride

• ChemBase ID: 80490
• Molecular Formular: C8H5ClO3
• Molecular Mass: 184.5765
• Monoisotopic Mass: 183.9927217
• SMILES: O1c2cc(ccc2OC1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H5ClO3/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
• InChIKey: ZRSGZIMDIHBXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxole-5-carbonyl chloride
• IUPAC Traditional name: 2H-1,3-benzodioxole-5-carbonyl chloride
• Synonyms: Benzo[d][1,3]dioxole-5-carbonyl chloride; Piperonyloyl chloride; 1,3-Benzodioxole-5-carbonyl chloride; Piperonyloyl chloride; 胡椒酸酰氯

Database IDs

• CAS Number: 25054-53-9
• MDL Number: MFCD00016904
• PubChem SID: 162067610; 24863592
• PubChem CID: 2734749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7873918
• LogD (pH = 7.4): 1.7873918
• Log P: 1.7873918
• Molar Refractivity: 42.9396 cm^3
• Polarizability: 16.637402 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-79 °C(lit.); 78-79°C
• Boiling Point: 155 °C/25 mmHg(lit.); 155°C/25mm

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 22-26-27-28-36/37/39-45
• 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%; 99%
• Empirical Formula (Hill Notation): C8H5ClO3

DETAILS

Sigma Aldrich - 378895

Packaging
1, 10 g in glass bottle