(2S)-2-isothiocyanatohexane

• ChemBase ID: 302647
• Molecular Formular: C7H13NS
• Molecular Mass: 143.24982
• Monoisotopic Mass: 143.07687042
• SMILES: CCCC[C@H](C)N=C=S
• Canonical SMILES: C[C@H](N=C=S)CCCC
• InChI: InChI=1S/C7H13NS/c1-3-4-5-7(2)8-6-9/h7H,3-5H2,1-2H3/t7-/m0/s1
• InChIKey: GCZWLZBNDSJSQF-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-isothiocyanatohexane
• IUPAC Traditional name: (2S)-2-isothiocyanatohexane
• Synonyms: (S)-(+)-2-Hexyl isothiocyanate; (S)-(+)-3-己基硫代异氰酸酯

Database IDs

• CAS Number: 737000-96-3
• EC Number: 000-000-0
• MDL Number: MFCD05664054

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2546928
• LogD (pH = 7.4): 3.2546928
• Log P: 3.2546928
• Molar Refractivity: 44.2225 cm^3
• Polarizability: 17.527544 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.91
• Refractive Index: 1.4864

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: 95%