1-[(1S)-1-isothiocyanatoethyl]naphthalene

• ChemBase ID: 302627
• Molecular Formular: C13H11NS
• Molecular Mass: 213.29814
• Monoisotopic Mass: 213.06122036
• SMILES: C[C@@H](c1cccc2c1cccc2)N=C=S
• Canonical SMILES: S=C=N[C@H](c1cccc2c1cccc2)C
• InChI: InChI=1S/C13H11NS/c1-10(14-9-15)12-8-4-6-11-5-2-3-7-13(11)12/h2-8,10H,1H3/t10-/m0/s1
• InChIKey: PGJWLIIUEIYCSF-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S)-1-isothiocyanatoethyl]naphthalene
• IUPAC Traditional name: 1-[(1S)-1-isothiocyanatoethyl]naphthalene
• Synonyms: (S)-(+)-1-(1-Naphthyl)ethyl isothiocyanate; (S)-(+)-1-(1-萘基)乙基 硫代异氰酸酯

Database IDs

• CAS Number: 131074-55-0
• EC Number: 000-000-0
• MDL Number: MFCD04039333
• Beilstein Number: 8682202

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.200175
• LogD (pH = 7.4): 4.200175
• Log P: 4.200175
• Molar Refractivity: 66.8107 cm^3
• Polarizability: 27.401531 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.154
• Refractive Index: 1.6540

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%