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

• ChemBase ID: 27596
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: C(=Nc1cc2c(cc1)CCC2)=O
• Canonical SMILES: O=C=Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C10H9NO/c12-7-11-10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3H2
• InChIKey: PYJJKIOYUUDDDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-2,3-dihydro-1H-indene
• IUPAC Traditional name: 5-isocyanato-2,3-dihydro-1H-indene
• Synonyms: 5-Isocyanatoindane; 5-isocyanato-2,3-dihydro-1H-indene

Database IDs

• CAS Number: 120912-37-0
• MDL Number: MFCD01863687
• PubChem SID: 160990903
• PubChem CID: 5003681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.890487
• LogD (pH = 7.4): 2.890487
• Log P: 2.890487
• Molar Refractivity: 48.0112 cm^3
• Polarizability: 17.271338 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 38°C
• Hydrophobicity(logP): 0.928

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%