3,5-diethoxybenzoyl chloride

• ChemBase ID: 141734
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: CCOc1cc(cc(c1)OCC)C(=O)Cl
• Canonical SMILES: CCOc1cc(OCC)cc(c1)C(=O)Cl
• InChI: InChI=1S/C11H13ClO3/c1-3-14-9-5-8(11(12)13)6-10(7-9)15-4-2/h5-7H,3-4H2,1-2H3
• InChIKey: JHDNGEJBXLHONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethoxybenzoyl chloride
• IUPAC Traditional name: 3,5-diethoxybenzoyl chloride
• Synonyms: 3,5-Diethoxybenzoyl chloride; 3,5-二乙氧基苯甲酰氯

Database IDs

• CAS Number: 347913-16-0
• MDL Number: MFCD02258022
• PubChem SID: 162235968; 24882702
• PubChem CID: 4340200

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5624318
• LogD (pH = 7.4): 2.5624318
• Log P: 2.5624318
• Molar Refractivity: 59.5963 cm^3
• Polarizability: 22.82597 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H334
• GHS Precautionary statements: P261-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%
• Linear Formula: (C2H5O)2C6H3COCl

DETAILS

Sigma Aldrich - 634913

Packaging
1, 5 g in glass bottle