3-methoxy-4-(pentyloxy)benzoyl chloride

• ChemBase ID: 56835
• Molecular Formular: C13H17ClO3
• Molecular Mass: 256.72528
• Monoisotopic Mass: 256.08662208
• SMILES: c1cc(cc(c1OCCCCC)OC)C(=O)Cl
• Canonical SMILES: CCCCCOc1ccc(cc1OC)C(=O)Cl
• InChI: InChI=1S/C13H17ClO3/c1-3-4-5-8-17-11-7-6-10(13(14)15)9-12(11)16-2/h6-7,9H,3-5,8H2,1-2H3
• InChIKey: BAVFWXHLBYMLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11941911
• PubChem SID: 162061598
• PubChem CID: 14064611

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6172836
• LogD (pH = 7.4): 3.6172836
• Log P: 3.6172836
• Molar Refractivity: 68.5737 cm^3
• Polarizability: 26.4932 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false