4-butoxy-3-methoxybenzoyl chloride

• ChemBase ID: 56833
• Molecular Formular: C12H15ClO3
• Molecular Mass: 242.6987
• Monoisotopic Mass: 242.07097202
• SMILES: c1cc(cc(c1OCCCC)OC)C(=O)Cl
• Canonical SMILES: CCCCOc1ccc(cc1OC)C(=O)Cl
• InChI: InChI=1S/C12H15ClO3/c1-3-4-7-16-10-6-5-9(12(13)14)8-11(10)15-2/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: UTEDXHLVHFRYSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-3-methoxybenzoyl chloride
• IUPAC Traditional name: 4-butoxy-3-methoxybenzoyl chloride
• Synonyms: 4-Butoxy-3-methoxybenzoyl chloride

Database IDs

• MDL Number: MFCD11941019
• PubChem SID: 162061596
• PubChem CID: 14089452

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.172715
• LogD (pH = 7.4): 3.172715
• Log P: 3.172715
• Molar Refractivity: 63.9727 cm^3
• Polarizability: 24.659178 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false