2-isothiocyanato-1-methyl-3-(propan-2-yl)benzene

• ChemBase ID: 51964
• Molecular Formular: C11H13NS
• Molecular Mass: 191.29262
• Monoisotopic Mass: 191.07687042
• SMILES: c1(c(cccc1C)C(C)C)N=C=S
• Canonical SMILES: S=C=Nc1c(C)cccc1C(C)C
• InChI: InChI=1S/C11H13NS/c1-8(2)10-6-4-5-9(3)11(10)12-7-13/h4-6,8H,1-3H3
• InChIKey: RDFPHTAQERHCES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-1-methyl-3-(propan-2-yl)benzene
• IUPAC Traditional name: 1-isopropyl-2-isothiocyanato-3-methylbenzene
• Synonyms: 2-Isopropyl-6-methylphenyl isothiocyanate

Database IDs

• CAS Number: 102561-43-3; 306935-86-4
• MDL Number: MFCD00060370
• PubChem SID: 162056727
• PubChem CID: 588475

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.753499
• LogD (pH = 7.4): 4.7535014
• Log P: 4.7535014
• Molar Refractivity: 62.3529 cm^3
• Polarizability: 23.288294 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92°C/3mm
• Density: 1.02

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic/Corrosive/Lachrymatory/Moisture Sensitive
• TSCA Listed: false

Product Information

• Purity: 95%