(1S)-1-isothiocyanato-2,3-dihydro-1H-indene

• ChemBase ID: 302625
• Molecular Formular: C10H9NS
• Molecular Mass: 175.25016
• Monoisotopic Mass: 175.04557029
• SMILES: c1ccc2c(c1)CC[C@@H]2N=C=S
• Canonical SMILES: S=C=N[C@H]1CCc2c1cccc2
• InChI: InChI=1S/C10H9NS/c12-7-11-10-6-5-8-3-1-2-4-9(8)10/h1-4,10H,5-6H2/t10-/m0/s1
• InChIKey: YQGGEOQEFFXRLO-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-isothiocyanato-2,3-dihydro-1H-indene
• IUPAC Traditional name: (1S)-1-isothiocyanato-2,3-dihydro-1H-indene
• Synonyms: (S)-(+)-1-Indanyl isothiocyanate; (S)-(+)-1-茚满基硫代异氰酸酯

Database IDs

• CAS Number: 737000-84-9
• EC Number: 000-000-0
• MDL Number: MFCD04039331

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3383474
• LogD (pH = 7.4): 3.3383474
• Log P: 3.3383474
• Molar Refractivity: 53.5225 cm^3
• Polarizability: 20.797226 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-113°C/0.1mm
• Density: 1.146
• Refractive Index: 1.6130

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%