naphthalene-2-carbothioamide

• ChemBase ID: 101991
• Molecular Formular: C11H9NS
• Molecular Mass: 187.26086
• Monoisotopic Mass: 187.04557029
• SMILES: C(=S)(c1cc2c(cc1)cccc2)N
• Canonical SMILES: NC(=S)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C11H9NS/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)
• InChIKey: ZQGJZFKITDDUEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-2-carbothioamide
• IUPAC Traditional name: naphthalene-2-carbothioamide
• Synonyms: Naphthalene-2-carbothioamide; Naphthalene-2-thiocarboxamide; naphthalene-2-carbothioamide; 萘-2-硫代甲酰胺

Database IDs

• CAS Number: 6967-89-1
• MDL Number: MFCD01571356
• PubChem SID: 162089207
• PubChem CID: 2800333

CALCULATED PROPERTIES

• Acid pKa: 12.682815
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7032325
• LogD (pH = 7.4): 2.7032344
• Log P: 2.7032325
• Molar Refractivity: 59.5775 cm^3
• Polarizability: 24.20505 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%