2-methyl-2-(naphthalen-1-yloxy)propanoyl chloride

• ChemBase ID: 56755
• Molecular Formular: C14H13ClO2
• Molecular Mass: 248.70482
• Monoisotopic Mass: 248.06040734
• SMILES: C(Oc1c2c(ccc1)cccc2)(C(=O)Cl)(C)C
• Canonical SMILES: ClC(=O)C(Oc1cccc2c1cccc2)(C)C
• InChI: InChI=1S/C14H13ClO2/c1-14(2,13(15)16)17-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,1-2H3
• InChIKey: DZCPSVQCXLAEKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(naphthalen-1-yloxy)propanoyl chloride
• IUPAC Traditional name: 2-methyl-2-(naphthalen-1-yloxy)propanoyl chloride
• Synonyms: 2-Methyl-2-(1-naphthyloxy)propanoyl chloride

Database IDs

• MDL Number: MFCD12197861
• PubChem SID: 162061518
• PubChem CID: 46779611

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8178945
• LogD (pH = 7.4): 3.8178945
• Log P: 3.8178945
• Molar Refractivity: 68.1217 cm^3
• Polarizability: 27.807358 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false