1-isothiocyanato-4-(propan-2-yl)benzene

• ChemBase ID: 9961
• Molecular Formular: C10H11NS
• Molecular Mass: 177.26604
• Monoisotopic Mass: 177.06122036
• SMILES: C(=Nc1ccc(cc1)C(C)C)=S
• Canonical SMILES: CC(c1ccc(cc1)N=C=S)C
• InChI: InChI=1S/C10H11NS/c1-8(2)9-3-5-10(6-4-9)11-7-12/h3-6,8H,1-2H3
• InChIKey: SNWJJTIJIDXIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-(propan-2-yl)benzene
• IUPAC Traditional name: 1-isopropyl-4-isothiocyanatobenzene
• Synonyms: 4-Isopropylphenyl isothiocyanate; 1-isopropyl-4-isothiocyanatobenzene

Database IDs

• CAS Number: 89007-45-4
• MDL Number: MFCD00022060
• PubChem SID: 160973268
• PubChem CID: 145194

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.240078
• LogD (pH = 7.4): 4.2400804
• Log P: 4.2400804
• Molar Refractivity: 57.3117 cm^3
• Polarizability: 21.519773 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155°C/20mm
• Density: 1.03

Safety Information

• Storage Warning: MOISTURE SENSITIVE, LACHRYMATOR, TOXIC, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 95%; 98%