2,5-dimethoxybenzoyl chloride

• ChemBase ID: 83261
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: O=C(c1c(ccc(c1)OC)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)C(=O)Cl)OC
• InChI: InChI=1S/C9H9ClO3/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3
• InChIKey: YARKPRSRXZGKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxybenzoyl chloride
• IUPAC Traditional name: 2,5-dimethoxybenzoyl chloride
• Synonyms: 2,5-Dimethoxybenzoyl chloride

Database IDs

• CAS Number: 17918-14-8
• MDL Number: MFCD00016347
• PubChem SID: 162070380
• PubChem CID: 87364

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: 19.17027 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 179°C/10mm

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon