5-isothiocyanato-2,3-dihydro-1H-indene

• ChemBase ID: 6426
• Molecular Formular: C10H9NS
• Molecular Mass: 175.25016
• Monoisotopic Mass: 175.04557029
• SMILES: C1CCc2cc(ccc12)N=C=S
• Canonical SMILES: S=C=Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C10H9NS/c12-7-11-10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3H2
• InChIKey: DRZNKOAIZHUADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isothiocyanato-2,3-dihydro-1H-indene
• IUPAC Traditional name: 5-isothiocyanato-2,3-dihydro-1H-indene
• Synonyms: 5-Indanyl isothiocyanate

Database IDs

• CAS Number: 149865-84-9
• MDL Number: MFCD00060338
• PubChem SID: 160969733
• PubChem CID: 2759357

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.002754
• LogD (pH = 7.4): 4.0027566
• Log P: 4.0027566
• Molar Refractivity: 56.0021 cm^3
• Polarizability: 20.695665 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 99-100°C/1mm
• Density: 1.15

Safety Information

• Storage Warning: IRRITANT, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: 99%