(2R)-2-isothiocyanato-3-methylbutane

• ChemBase ID: 302651
• Molecular Formular: C6H11NS
• Molecular Mass: 129.22324
• Monoisotopic Mass: 129.06122036
• SMILES: C[C@H](C(C)C)N=C=S
• Canonical SMILES: C[C@H](C(C)C)N=C=S
• InChI: InChI=1S/C6H11NS/c1-5(2)6(3)7-4-8/h5-6H,1-3H3/t6-/m1/s1
• InChIKey: YAVRRVJBEIYPRH-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-isothiocyanato-3-methylbutane
• IUPAC Traditional name: (2R)-2-isothiocyanato-3-methylbutane
• Synonyms: (R)-(-)-3-Methyl-2-butyl isothiocyanate; (R)-(-)-3-甲基-3-丁基硫代异氰酸酯

Database IDs

• CAS Number: 737001-02-4
• EC Number: 000-000-0
• MDL Number: MFCD05664058

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7305284
• LogD (pH = 7.4): 2.7305284
• Log P: 2.7305284
• Molar Refractivity: 39.4921 cm^3
• Polarizability: 15.6808815 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.924
• Refractive Index: 1.4911

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2924
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318-H226
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%