tert-butyl 3-isothiocyanatobenzoate

• ChemBase ID: 152488
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: CC(C)(C)OC(=O)c1cccc(c1)N=C=S
• Canonical SMILES: S=C=Nc1cccc(c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H13NO2S/c1-12(2,3)15-11(14)9-5-4-6-10(7-9)13-8-16/h4-7H,1-3H3
• InChIKey: WUMCWUULWWVQGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-isothiocyanatobenzoate
• IUPAC Traditional name: tert-butyl 3-isothiocyanatobenzoate
• Synonyms: 3-(tert-Butoxycarbonyl)phenyl isothiocyanate; tert-Butyl 3-isothiocyanatobenzoate; 3-(叔丁氧羰基)苯基异硫氰酸酯; 3-异硫氰基苯甲酸叔丁酯

Database IDs

• CAS Number: 486415-53-6
• MDL Number: MFCD03453225
• PubChem SID: 162246633; 24881744
• PubChem CID: 4062670

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: 25.965223 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-42
• 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

Product Information

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

DETAILS

Sigma Aldrich - 59814

Packaging
1 g in poly bottle