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

• ChemBase ID: 85790
• Molecular Formular: C10H11NS
• Molecular Mass: 177.26604
• Monoisotopic Mass: 177.06122036
• SMILES: N(=C=S)c1ccccc1C(C)C
• Canonical SMILES: S=C=Nc1ccccc1C(C)C
• InChI: InChI=1S/C10H11NS/c1-8(2)9-5-3-4-6-10(9)11-7-12/h3-6,8H,1-2H3
• InChIKey: QQOOMDSEMQHMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-(propan-2-yl)benzene
• IUPAC Traditional name: 1-isopropyl-2-isothiocyanatobenzene
• Synonyms: 2-Isopropylphenyl isothiocyanate; 1-Isopropyl-2-isothiocyanatobenzene; 1-Isothiocyanato-2-(prop-2-yl)benzene; 2-Isopropylphenyl isothiocyanate; 1-isothiocyanato-2-(propan-2-yl)benzene; 2-异丙基苯基 硫代异氰酸酯

Database IDs

• CAS Number: 36176-31-5
• EC Number: 000-000-0
• MDL Number: MFCD00022053
• Beilstein Number: 2717112
• PubChem SID: 162072906
• PubChem CID: 142052

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2400784
• LogD (pH = 7.4): 4.2400804
• Log P: 4.2400804
• Molar Refractivity: 57.3117 cm^3
• Polarizability: 21.521399 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 131-132°C/10mm; 131-132°C/10mm
• Density: 1.050
• Refractive Index: 1.6050
• Hydrophobicity(logP): 4.732

Safety Information

• Storage Warning: Corrosive/Toxic/Moisture Sensitive/Store under Argon; 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: 95%; 96%