tert-butyl N-(3-isothiocyanatopropyl)carbamate

• ChemBase ID: 152017
• Molecular Formular: C9H16N2O2S
• Molecular Mass: 216.30054
• Monoisotopic Mass: 216.09324876
• SMILES: CC(C)(C)OC(=O)NCCCN=C=S
• Canonical SMILES: S=C=NCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H16N2O2S/c1-9(2,3)13-8(12)11-6-4-5-10-7-14/h4-6H2,1-3H3,(H,11,12)
• InChIKey: CLFBORGOMXNXFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-isothiocyanatopropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-isothiocyanatopropyl)carbamate
• Synonyms: tert-Butyl N-(3-isothiocyanatopropyl)carbamate; N-Boc-3-isothiocyanatopropylamine; tert-butyl (3-isothiocyanatopropyl)carbamate; N-(3-异硫氰酰基丙基)氨基甲酸叔丁酯; N-Boc-3-异硫氰酰基丙胺

Database IDs

• CAS Number: 286955-45-1
• MDL Number: MFCD00674500
• Beilstein Number: 8202507
• PubChem SID: 24849512; 162246163
• PubChem CID: 3611391

CALCULATED PROPERTIES

• Acid pKa: 15.40806
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8247234
• LogD (pH = 7.4): 1.8247234
• Log P: 1.8247234
• Molar Refractivity: 59.0173 cm^3
• Polarizability: 23.091085 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-72 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-42
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C9H16N2O2S

DETAILS

Sigma Aldrich - 15530

Packaging
500 mg in glass bottle