6-isocyanato-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene

• ChemBase ID: 101150
• Molecular Formular: C15H19NO
• Molecular Mass: 229.31746
• Monoisotopic Mass: 229.14666423
• SMILES: c12c(C(CCC1(C)C)(C)C)ccc(N=C=O)c2
• Canonical SMILES: O=C=Nc1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C15H19NO/c1-14(2)7-8-15(3,4)13-9-11(16-10-17)5-6-12(13)14/h5-6,9H,7-8H2,1-4H3
• InChIKey: LXYXLYBFNUDHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-isocyanato-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene
• IUPAC Traditional name: 6-isocyanato-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
• Synonyms: 5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl isocyanate

Database IDs

• CAS Number: 343962-16-3
• MDL Number: MFCD04115385
• PubChem SID: 162086729
• PubChem CID: 2795468

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.509188
• LogD (pH = 7.4): 4.509188
• Log P: 4.509188
• Molar Refractivity: 70.6596 cm^3
• Polarizability: 26.483553 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%