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

• ChemBase ID: 303948
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1ccc2c(c1)CC[C@@H]2N=C=O
• Canonical SMILES: O=C=N[C@H]1CCc2c1cccc2
• InChI: InChI=1S/C10H9NO/c12-7-11-10-6-5-8-3-1-2-4-9(8)10/h1-4,10H,5-6H2/t10-/m0/s1
• InChIKey: XUEHOPNFOYAYTA-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-isocyanato-2,3-dihydro-1H-indene
• IUPAC Traditional name: (1S)-1-isocyanato-2,3-dihydro-1H-indene
• Synonyms: (S)-(+)-1-Indanyl isocyanate; (S)-(+)-1-茚满基异氰酸酯

Database IDs

• CAS Number: 745783-81-7
• MDL Number: MFCD05664083

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2260778
• LogD (pH = 7.4): 2.2260778
• Log P: 2.2260778
• Molar Refractivity: 45.5316 cm^3
• Polarizability: 17.372494 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5495

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• UN Number: UN2206
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38-42
• Safety Statements: 9-23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 95%