4-chloro-2,3-dihydro-1H-inden-1-amine

• ChemBase ID: 265103
• Molecular Formular: C9H10ClN
• Molecular Mass: 167.6354
• Monoisotopic Mass: 167.05017701
• SMILES: c12c(C(CC1)N)cccc2Cl
• Canonical SMILES: NC1CCc2c1cccc2Cl
• InChI: InChI=1S/C9H10ClN/c10-8-3-1-2-7-6(8)4-5-9(7)11/h1-3,9H,4-5,11H2
• InChIKey: AAXBDGLLOGVNDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 67120-40-5
• MDL Number: MFCD07373932
• PubChem SID: 164321013
• PubChem CID: 16244317

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7530065
• LogD (pH = 7.4): 0.071589544
• Log P: 2.2472832
• Molar Refractivity: 46.917 cm^3
• Polarizability: 18.428396 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.221

Product Information

• Purity: 95%; 98%