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

• ChemBase ID: 56698
• Molecular Formular: C12H13ClO2
• Molecular Mass: 224.68342
• Monoisotopic Mass: 224.06040734
• SMILES: C(=O)(C(Oc1cc2c(cc1)CCC2)C)Cl
• Canonical SMILES: ClC(=O)C(Oc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C12H13ClO2/c1-8(12(13)14)15-11-6-5-9-3-2-4-10(9)7-11/h5-8H,2-4H2,1H3
• InChIKey: JNHPAGIXYJDLQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03421610
• PubChem SID: 162061461
• PubChem CID: 46779575

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4033372
• LogD (pH = 7.4): 3.4033372
• Log P: 3.4033372
• Molar Refractivity: 59.8394 cm^3
• Polarizability: 23.11187 Å^3
• Polar Surface Area: 26.3 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false