1-isothiocyanato-2-methylbutane

• ChemBase ID: 52493
• Molecular Formular: C6H11NS
• Molecular Mass: 129.22324
• Monoisotopic Mass: 129.06122036
• SMILES: C(C(CC)C)N=C=S
• Canonical SMILES: CC(CC)CN=C=S
• InChI: InChI=1S/C6H11NS/c1-3-6(2)4-7-5-8/h6H,3-4H2,1-2H3
• InChIKey: MKWQGOSIKKPMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-methylbutane
• IUPAC Traditional name: 1-isothiocyanato-2-methylbutane
• Synonyms: 2-Methylbutyl isothiocyanate; 1-Isothiocyanato-2-methylbutane; 2-Methyl-1-butyl isothiocyanate; 2-甲基丁基 硫代异氰酸酯

Database IDs

• CAS Number: 4404-51-7
• MDL Number: MFCD00060414
• PubChem SID: 162057256
• PubChem CID: 138225

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7585218
• LogD (pH = 7.4): 2.7585218
• Log P: 2.7585218
• Molar Refractivity: 39.6743 cm^3
• Polarizability: 15.680779 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 64°C/1mm; 84-86°C/15mm; 84-86°C/15mm
• Density: 0.95

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive; Toxic/Corrosive/Moisture Sensitive/Store under Argon
• 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: false; 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%; 98%