1-tert-butyl-4-isothiocyanatobenzene

• ChemBase ID: 9838
• Molecular Formular: C11H13NS
• Molecular Mass: 191.29262
• Monoisotopic Mass: 191.07687042
• SMILES: C(=Nc1ccc(C(C)(C)C)cc1)=S
• Canonical SMILES: S=C=Nc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C11H13NS/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h4-7H,1-3H3
• InChIKey: OCGNNCBNRBTUCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-isothiocyanatobenzene
• IUPAC Traditional name: 1-tert-butyl-4-isothiocyanatobenzene
• Synonyms: 4-tert-Butylphenyl isothiocyanate; 1-tert-Butyl-4-isothiocyanatobenzene; 4-(tert-Butyl)phenyl isothiocyanate

Database IDs

• CAS Number: 19241-24-8
• MDL Number: MFCD00022059
• PubChem SID: 160973145
• PubChem CID: 140503

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5401254
• LogD (pH = 7.4): 4.5401273
• Log P: 4.5401273
• Molar Refractivity: 61.7868 cm^3
• Polarizability: 23.365936 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-42°C
• Boiling Point: 275-277°C; 92-94°C

Safety Information

• Storage Warning: KEEP COLD, LACHRYMATOR, TOXIC; Toxic
• TSCA Listed: false

Product Information

• Purity: 97%