3,4-dimethoxybenzoyl chloride

• ChemBase ID: 8409
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: c1cc(cc(c1OC)OC)C(=O)Cl
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Cl
• InChI: InChI=1S/C9H9ClO3/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3
• InChIKey: VIOBGCWEHLRBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxybenzoyl chloride
• IUPAC Traditional name: 3,4-dimethoxybenzoyl chloride
• Synonyms: Veratroyl chloride; 3,4-Dimethoxybenzoyl chloride; 3,4-Dimethoxybenzoyl chloride; 3,4-Dimethoxybenzoyl chloride 97%; 藜芦酰氯; 3,4-二甲氧基苯甲酰氯

Database IDs

• CAS Number: 3535-37-3
• EC Number: 222-568-0
• MDL Number: MFCD00000674
• Beilstein Number: 783596
• PubChem SID: 24855625; 24864113; 160971716
• PubChem CID: 77070

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8488158
• LogD (pH = 7.4): 1.8488158
• Log P: 1.8488158
• Molar Refractivity: 50.0991 cm^3
• Polarizability: 19.169275 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C; 70-73 °C; 70-73 °C(lit.); 71-73°C
• Boiling Point: 95-98°C/1mm

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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: ≥97.0% (AT); 97%; 98%
• Grade: purum
• Linear Formula: (CH3O)2C6H3COCl

DETAILS

Sigma Aldrich - 258040

Packaging
5, 25 g in glass bottle