(2R)-2-isothiocyanatononane

• ChemBase ID: 302628
• Molecular Formular: C10H19NS
• Molecular Mass: 185.32956
• Monoisotopic Mass: 185.12382061
• SMILES: CCCCCCC[C@@H](C)N=C=S
• Canonical SMILES: CCCCCCC[C@H](N=C=S)C
• InChI: InChI=1S/C10H19NS/c1-3-4-5-6-7-8-10(2)11-9-12/h10H,3-8H2,1-2H3/t10-/m1/s1
• InChIKey: MQPOQQFZEYBCRM-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-isothiocyanatononane
• IUPAC Traditional name: (2R)-2-isothiocyanatononane
• Synonyms: (R)-(-)-2-Nonyl isothiocyanate; (R)-(-)-2-壬基硫代异氰酸酯

Database IDs

• CAS Number: 737000-85-0
• EC Number: 000-000-0
• MDL Number: MFCD04039334

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.588399
• LogD (pH = 7.4): 4.588399
• Log P: 4.588399
• Molar Refractivity: 58.0255 cm^3
• Polarizability: 23.067904 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.903
• Refractive Index: 1.4830

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: 96%