1-(2-isothiocyanatoethyl)-4-methylbenzene

• ChemBase ID: 52000
• Molecular Formular: C10H11NS
• Molecular Mass: 177.26604
• Monoisotopic Mass: 177.06122036
• SMILES: C(Cc1ccc(cc1)C)N=C=S
• Canonical SMILES: S=C=NCCc1ccc(cc1)C
• InChI: InChI=1S/C10H11NS/c1-9-2-4-10(5-3-9)6-7-11-8-12/h2-5H,6-7H2,1H3
• InChIKey: GLZKGBMKYHSHAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-isothiocyanatoethyl)-4-methylbenzene
• IUPAC Traditional name: 1-(2-isothiocyanatoethyl)-4-methylbenzene
• Synonyms: 4-Methylphenethyl isothiocyanate

Database IDs

• CAS Number: 13203-39-9
• MDL Number: MFCD00046823
• PubChem SID: 162056763
• PubChem CID: 139409

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5962057
• LogD (pH = 7.4): 3.5962057
• Log P: 3.5962057
• Molar Refractivity: 55.7379 cm^3
• Polarizability: 21.463787 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155°C/20mm
• Density: 1.07

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 99%