2-butoxy-5-chlorobenzoyl chloride

• ChemBase ID: 56964
• Molecular Formular: C11H12Cl2O2
• Molecular Mass: 247.11778
• Monoisotopic Mass: 246.02143498
• SMILES: c1(cc(c(cc1)OCCCC)C(=O)Cl)Cl
• Canonical SMILES: CCCCOc1ccc(cc1C(=O)Cl)Cl
• InChI: InChI=1S/C11H12Cl2O2/c1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3
• InChIKey: SKBXLNZBGAILBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-5-chlorobenzoyl chloride
• IUPAC Traditional name: 2-butoxy-5-chlorobenzoyl chloride
• Synonyms: 2-Butoxy-5-chlorobenzoyl chloride

Database IDs

• MDL Number: MFCD11941221
• PubChem SID: 162061727
• PubChem CID: 12863240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9344308
• LogD (pH = 7.4): 3.9344308
• Log P: 3.9344308
• Molar Refractivity: 62.3143 cm^3
• Polarizability: 24.028698 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false