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

• ChemBase ID: 302311
• Molecular Formular: C10H11NS
• Molecular Mass: 177.26604
• Monoisotopic Mass: 177.06122036
• SMILES: CC(C)c1ccc(cc1)N=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; 4-异丙基苯基异硫氰酸酯

Database IDs

• CAS Number: 89007-45-4
• EC Number: 000-000-0
• MDL Number: MFCD00022060
• Beilstein Number: 3240731

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: 154-155°C/20mm
• Density: 1.030
• Refractive Index: 1.6050

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 96%