3-methoxy-4-(3-methylbutoxy)benzoyl chloride

• ChemBase ID: 56836
• Molecular Formular: C13H17ClO3
• Molecular Mass: 256.72528
• Monoisotopic Mass: 256.08662208
• SMILES: c1cc(cc(c1OCCC(C)C)OC)C(=O)Cl
• Canonical SMILES: COc1cc(ccc1OCCC(C)C)C(=O)Cl
• InChI: InChI=1S/C13H17ClO3/c1-9(2)6-7-17-11-5-4-10(13(14)15)8-12(11)16-3/h4-5,8-9H,6-7H2,1-3H3
• InChIKey: YUSNAIAZQMADBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(3-methylbutoxy)benzoyl chloride
• IUPAC Traditional name: 3-methoxy-4-(3-methylbutoxy)benzoyl chloride
• Synonyms: 3-Methoxy-4-(3-methylbutoxy)benzoyl chloride

Database IDs

• MDL Number: MFCD12197893
• PubChem SID: 162061599
• PubChem CID: 14089454

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.459734
• LogD (pH = 7.4): 3.459734
• Log P: 3.459734
• Molar Refractivity: 68.5213 cm^3
• Polarizability: 26.4932 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