2-isothiocyanato-1,3-bis(propan-2-yl)benzene

• ChemBase ID: 258988
• Molecular Formular: C13H17NS
• Molecular Mass: 219.34578
• Monoisotopic Mass: 219.10817055
• SMILES: c1(c(C(C)C)cccc1C(C)C)N=C=S
• Canonical SMILES: CC(c1cccc(c1N=C=S)C(C)C)C
• InChI: InChI=1S/C13H17NS/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-7,9-10H,1-4H3
• InChIKey: HZGOUCYIYIFQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-1,3-bis(propan-2-yl)benzene
• IUPAC Traditional name: 1,3-diisopropyl-2-isothiocyanatobenzene
• Synonyms: 2-isothiocyanato-1,3-bis(propan-2-yl)benzene; 2,6-Diisopropylphenyl isothiocyanate; 2,6-二异丙基苯基异硫氰酸酯

Database IDs

• CAS Number: 25343-70-8
• EC Number: 000-000-0
• MDL Number: MFCD00041341
• Beilstein Number: 2416576
• PubChem SID: 164314898
• PubChem CID: 141194

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.485087
• LogD (pH = 7.4): 5.4850893
• Log P: 5.4850893
• Molar Refractivity: 71.5025 cm^3
• Polarizability: 26.980635 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 139-140°C/5mm
• Flash Point: >110°C(230°F)
• Refractive Index: 1.5830
• Hydrophobicity(logP): 6.159

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: 95%; 97%