2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl chloride

• ChemBase ID: 56728
• Molecular Formular: C13H15ClO2
• Molecular Mass: 238.71
• Monoisotopic Mass: 238.0760574
• SMILES: C(=O)(C(Oc1cc2c(cc1)CCC2)CC)Cl
• Canonical SMILES: CCC(C(=O)Cl)Oc1ccc2c(c1)CCC2
• InChI: InChI=1S/C13H15ClO2/c1-2-12(13(14)15)16-11-7-6-9-4-3-5-10(9)8-11/h6-8,12H,2-5H2,1H3
• InChIKey: XJQASKFMNXNLIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl chloride
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-5-yloxy)butanoyl chloride
• Synonyms: 2-(2,3-Dihydro-1H-inden-5-yloxy)butanoyl chloride

Database IDs

• MDL Number: MFCD12197846
• PubChem SID: 162061491
• PubChem CID: 46779597

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9258597
• LogD (pH = 7.4): 3.9258597
• Log P: 3.9258597
• Molar Refractivity: 64.3634 cm^3
• Polarizability: 24.948141 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