5-isocyanato-1,2,3,4-tetrahydronaphthalene

• ChemBase ID: 798175
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: C1Cc2c(CC1)cccc2N=C=O
• Canonical SMILES: O=C=Nc1cccc2c1CCCC2
• InChI: InChI=1S/C11H11NO/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7H,1-2,4,6H2
• InChIKey: CGGOJVMAVIDVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-1,2,3,4-tetrahydronaphthalene
• IUPAC Traditional name: 1-isocyanato-5,6,7,8-tetrahydronaphthalene
• Synonyms: 1-isocyanato-5,6,7,8-tetrahydroNaphthalene

Database IDs

• CAS Number: 57235-17-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3350556
• LogD (pH = 7.4): 3.3350556
• Log P: 3.3350556
• Molar Refractivity: 52.6122 cm^3
• Polarizability: 19.114546 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%