4,5-dichloro-2,3-dihydro-1H-inden-1-amine hydrochloride

• ChemBase ID: 274323
• Molecular Formular: C9H10Cl3N
• Molecular Mass: 238.5414
• Monoisotopic Mass: 236.98788237
• SMILES: c12c(ccc(c1Cl)Cl)C(CC2)N.Cl
• Canonical SMILES: NC1CCc2c1ccc(c2Cl)Cl.Cl
• InChI: InChI=1S/C9H9Cl2N.ClH/c10-7-3-1-5-6(9(7)11)2-4-8(5)12;/h1,3,8H,2,4,12H2;1H
• InChIKey: ICIBFUJIWWXRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2,3-dihydro-1H-inden-1-amine hydrochloride
• IUPAC Traditional name: 4,5-dichloro-2,3-dihydro-1H-inden-1-amine hydrochloride
• Synonyms: 4,5-dichloro-2,3-dihydro-1H-inden-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18838780
• PubChem SID: 164330233
• PubChem CID: 54593125

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.1461449
• LogD (pH = 7.4): 0.7076465
• Log P: 2.851328
• Molar Refractivity: 51.7218 cm^3
• Polarizability: 20.339022 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 314 - 316°C
• Hydrophobicity(logP): 2.814

Product Information

• Purity: 95%