3-chloro-4-(2,3-dihydro-1H-inden-5-yloxy)aniline

• ChemBase ID: 20095
• Molecular Formular: C15H14ClNO
• Molecular Mass: 259.73076
• Monoisotopic Mass: 259.07639175
• SMILES: c1(c(cc(N)cc1)Cl)Oc1cc2c(cc1)CCC2
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1ccc2c(c1)CCC2
• InChI: InChI=1S/C15H14ClNO/c16-14-9-12(17)5-7-15(14)18-13-6-4-10-2-1-3-11(10)8-13/h4-9H,1-3,17H2
• InChIKey: KSSYRZBREKVARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(2,3-dihydro-1H-inden-5-yloxy)aniline
• IUPAC Traditional name: 3-chloro-4-(2,3-dihydro-1H-inden-5-yloxy)aniline
• Synonyms: 3-Chloro-4-(2,3-dihydro-1H-inden-5-yloxy)aniline

Database IDs

• MDL Number: MFCD08687265
• PubChem SID: 160983402
• PubChem CID: 19626981

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2502627
• LogD (pH = 7.4): 4.2562604
• Log P: 4.256337
• Molar Refractivity: 74.6852 cm^3
• Polarizability: 28.317984 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false