tert-butyl N-(4-isothiocyanatobutyl)carbamate

• ChemBase ID: 153078
• Molecular Formular: C10H18N2O2S
• Molecular Mass: 230.32712
• Monoisotopic Mass: 230.10889883
• SMILES: CC(C)(C)OC(=O)NCCCCN=C=S
• Canonical SMILES: S=C=NCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O2S/c1-10(2,3)14-9(13)12-7-5-4-6-11-8-15/h4-7H2,1-3H3,(H,12,13)
• InChIKey: KWATYFKNNFFFSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-isothiocyanatobutyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-isothiocyanatobutyl)carbamate
• Synonyms: tert-Butyl N-(4-isothiocyanatobutyl)carbamate; Boc-4-aminobutyl isothiocyanate; N-Boc-4-isothiocyanatobutylamine; N-(4-异硫氰酰基丁基)氨基甲酸叔丁酯; Boc-4-氨基丁基异硫氰酸酯; N-Boc-4-异硫氰酰基丁胺

Database IDs

• CAS Number: 247035-47-8
• MDL Number: MFCD01862958
• PubChem SID: 162247218; 24849500
• PubChem CID: 4412564

CALCULATED PROPERTIES

• Acid pKa: 15.582721
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.342086
• LogD (pH = 7.4): 2.342086
• Log P: 2.342086
• Molar Refractivity: 63.6619 cm^3
• Polarizability: 24.929302 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.067 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.504

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 42
• Safety Statements: 22
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H334
• GHS Precautionary statements: P261-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C10H18N2O2S

DETAILS

Sigma Aldrich - 15523

Packaging
1 mL in glass bottle