tert-butyl 4-isothiocyanatobenzoate

• ChemBase ID: 152482
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: CC(C)(C)OC(=O)c1ccc(cc1)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H13NO2S/c1-12(2,3)15-11(14)9-4-6-10(7-5-9)13-8-16/h4-7H,1-3H3
• InChIKey: LXVVKZRNRVNESX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-isothiocyanatobenzoate
• IUPAC Traditional name: tert-butyl 4-isothiocyanatobenzoate
• Synonyms: 4-(tert-Butoxycarbonyl)phenyl isothiocyanate; tert-Butyl 4-isothiocyanatobenzoate; 4-(叔丁氧羰基)苯基异硫氰酸酯; 4-异硫氰基苯甲酸叔丁酯

Database IDs

• CAS Number: 486415-37-6
• MDL Number: MFCD03453226
• PubChem SID: 162246627; 24881748
• PubChem CID: 4281352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.052507
• LogD (pH = 7.4): 4.052508
• Log P: 4.052508
• Molar Refractivity: 68.9518 cm^3
• Polarizability: 25.965286 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-32-42
• Safety Statements: 22-36/37-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H317-H332-H334
• GHS Precautionary statements: P261-P280-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Supplemental Hazard Statements: Contact with acids liberates very toxic gas.

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C12H13NO2S

DETAILS

Sigma Aldrich - 59816

Packaging
1 g in poly bottle