(2S)-2-isocyanato-3-methylbutane

• ChemBase ID: 303950
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: C[C@@H](C(C)C)N=C=O
• Canonical SMILES: C[C@@H](C(C)C)N=C=O
• InChI: InChI=1S/C6H11NO/c1-5(2)6(3)7-4-8/h5-6H,1-3H3/t6-/m0/s1
• InChIKey: UCSWKSXDJYECKQ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-isocyanato-3-methylbutane
• IUPAC Traditional name: (2S)-2-isocyanato-3-methylbutane
• Synonyms: (S)-(+)-3-Methyl-2-butyl isocyanate; (S)-(+)-3-甲基-2-丁基异氰酸酯

Database IDs

• CAS Number: 749261-38-9
• MDL Number: MFCD05664134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6182587
• LogD (pH = 7.4): 1.6182587
• Log P: 1.6182587
• Molar Refractivity: 31.5012 cm^3
• Polarizability: 12.27755 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124°C
• Flash Point: 28°C(82°F)
• Density: 0.88
• Refractive Index: 1.4110
• Optical Rotation: +32 (c=1 in dichloromethane)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: UN3080
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 10-22-23-36/37/38-42
• Safety Statements: 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Hazard statements: H330-H302-H315-H319-H335-H334-H226
• GHS Precautionary statements: P260-P280H-P233-P305+P351+P338-P309-P310

Product Information

• Purity: 97%