2-(naphthalen-1-yloxy)butanoyl chloride

• ChemBase ID: 56722
• Molecular Formular: C14H13ClO2
• Molecular Mass: 248.70482
• Monoisotopic Mass: 248.06040734
• SMILES: c1(OC(C(=O)Cl)CC)c2c(ccc1)cccc2
• Canonical SMILES: CCC(C(=O)Cl)Oc1cccc2c1cccc2
• InChI: InChI=1S/C14H13ClO2/c1-2-12(14(15)16)17-13-9-5-7-10-6-3-4-8-11(10)13/h3-9,12H,2H2,1H3
• InChIKey: RERJKJSMEAWORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yloxy)butanoyl chloride
• IUPAC Traditional name: 2-(naphthalen-1-yloxy)butanoyl chloride
• Synonyms: 2-(1-Naphthyloxy)butanoyl chloride

Database IDs

• MDL Number: MFCD12197840
• PubChem SID: 162061485
• PubChem CID: 46779593

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.907651
• LogD (pH = 7.4): 3.907651
• Log P: 3.907651
• Molar Refractivity: 67.9324 cm^3
• Polarizability: 27.80719 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false