2,6-dimethoxybenzoyl chloride

• ChemBase ID: 147430
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: COc1cccc(c1C(=O)Cl)OC
• Canonical SMILES: COc1cccc(c1C(=O)Cl)OC
• InChI: InChI=1S/C9H9ClO3/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3
• InChIKey: NDXRPDJVAUCBOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxybenzoyl chloride
• IUPAC Traditional name: 2,6-dimethoxybenzoyl chloride
• Synonyms: 2,6-Dimethoxybenzoyl chloride; 2,6-二甲氧基苯甲酰氯

Database IDs

• CAS Number: 1989-53-3
• EC Number: 217-868-3
• MDL Number: MFCD00000665
• Beilstein Number: 881245
• PubChem SID: 162241618; 24855740
• PubChem CID: 74810

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: 19.1737 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-67°C; 64-66 °C(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• 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: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• 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: 80%; 97%
• Grade: technical grade
• Linear Formula: (CH3O)2C6H3COCl

DETAILS

Sigma Aldrich - 262420

Packaging
5, 25, 100 g in glass bottle

REFERENCES

• Esterification with dibenzyl L-tartrate is a step in the preparation of a chiral acyloxyborane as a catalyst for enantioselective Diels-Alder reactions: J. Org. Chem., 54, 1481 (1989); Tetrahedron Lett., 30, 7231 (1989): Org. Synth. Coll., 9, 722 (1998).