1-isothiocyanato-2-methylpropane

• ChemBase ID: 85824
• Molecular Formular: C5H9NS
• Molecular Mass: 115.19666
• Monoisotopic Mass: 115.04557029
• SMILES: S=C=NCC(C)C
• Canonical SMILES: CC(CN=C=S)C
• InChI: InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3
• InChIKey: NSDDRJXKROCWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-methylpropane
• IUPAC Traditional name: 1-isothiocyanato-2-methylpropane
• Synonyms: Isobutyl isothiocyanate; 1-isothiocyanato-2-methylpropane; 1-Isothiocyanato-2-methylpropane; Isobutyl isothiocyanate; 异硫氰酸异丁酯

Database IDs

• CAS Number: 591-82-2
• EC Number: 209-733-2
• MDL Number: MFCD00022062
• Beilstein Number: 1740371
• PubChem SID: 162072940
• PubChem CID: 68960

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3139532
• LogD (pH = 7.4): 2.3139532
• Log P: 2.3139532
• Molar Refractivity: 35.0733 cm^3
• Polarizability: 13.834206 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160-162°C; 160-162°C
• Flash Point: 24°C; 24°C(75°F)
• Density: 0.940
• Refractive Index: 1.4980
• Hydrophobicity(logP): 2.623

Safety Information

• Storage Warning: Flammable/Corrosive/Toxic/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• RTECS: NX8780100
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2924
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-20/21/22-34
• Safety Statements: 9-20-23-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Hazard statements: H301-H311-H332-H314-H318-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 95%; 97%
• Classification: Genuine Natural Compounds