1-(isocyanatomethyl)naphthalene

• ChemBase ID: 117906
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: C(=NCc1c2c(ccc1)cccc2)=O
• Canonical SMILES: O=C=NCc1cccc2c1cccc2
• InChI: InChI=1S/C12H9NO/c14-9-13-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2
• InChIKey: UTYQUKHNHPEPDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isocyanatomethyl)naphthalene
• IUPAC Traditional name: 1-(isocyanatomethyl)naphthalene
• Synonyms: 1-(isocyanatomethyl)naphthalene

Database IDs

• CAS Number: 61924-27-4
• MDL Number: MFCD11986936
• PubChem SID: 162089868
• PubChem CID: 13257750

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6713305
• LogD (pH = 7.4): 2.6713305
• Log P: 2.6713305
• Molar Refractivity: 54.401 cm^3
• Polarizability: 22.054628 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.52

Product Information

• Purity: 95+%