2-isothiocyanatonaphthalene

• ChemBase ID: 258987
• Molecular Formular: C11H7NS
• Molecular Mass: 185.24498
• Monoisotopic Mass: 185.02992023
• SMILES: C(=Nc1cc2c(cc1)cccc2)=S
• Canonical SMILES: S=C=Nc1ccc2c(c1)cccc2
• InChI: InChI=1S/C11H7NS/c13-8-12-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H
• InChIKey: RTMXPNYHPHIDHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanatonaphthalene
• IUPAC Traditional name: 2-isothiocyanonaphthalene
• Synonyms: 2-isothiocyanatonaphthalene

Database IDs

• CAS Number: 1636-33-5
• MDL Number: MFCD00021601
• PubChem SID: 164314897
• PubChem CID: 74222

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9845467
• LogD (pH = 7.4): 3.9845479
• Log P: 3.9845479
• Molar Refractivity: 59.5711 cm^3
• Polarizability: 23.692154 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 4.479

Product Information

• Purity: 95%