tert-butyl N-(4-isothiocyanatophenyl)carbamate

• ChemBase ID: 152111
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: CC(C)(C)OC(=O)Nc1ccc(cc1)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H14N2O2S/c1-12(2,3)16-11(15)14-10-6-4-9(5-7-10)13-8-17/h4-7H,1-3H3,(H,14,15)
• InChIKey: KMOFDGFIFPIQCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-isothiocyanatophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-isothiocyanatophenyl)carbamate
• Synonyms: tert-Butyl N-(4-isothiocyanatophenyl)carbamate; N-Boc-4-isothiocyanatoaniline; N-(4-异硫氰基苯基)氨基甲酸叔丁酯; N-叔丁氧羰基-4-异硫氰基苯胺

Database IDs

• CAS Number: 89631-75-4
• MDL Number: MFCD01862957
• PubChem SID: 162246256; 24849496
• PubChem CID: 688613

CALCULATED PROPERTIES

• Acid pKa: 12.9660845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9060307
• LogD (pH = 7.4): 3.9060311
• Log P: 3.906032
• Molar Refractivity: 73.4131 cm^3
• Polarizability: 27.114794 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-114 °C

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: H317-H334
• GHS Precautionary statements: P261-P280-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C12H14N2O2S

DETAILS

Sigma Aldrich - 15521

Packaging
500 mg in glass bottle