1-(isothiocyanatomethyl)-3-methylbenzene

• ChemBase ID: 51990
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: C(c1cccc(c1)C)N=C=S
• Canonical SMILES: S=C=NCc1cccc(c1)C
• InChI: InChI=1S/C9H9NS/c1-8-3-2-4-9(5-8)6-10-7-11/h2-5H,6H2,1H3
• InChIKey: NUXFAFWRXGFTQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isothiocyanatomethyl)-3-methylbenzene
• IUPAC Traditional name: 1-(isothiocyanatomethyl)-3-methylbenzene
• Synonyms: 3-Methylbenzyl isothiocyanate

Database IDs

• CAS Number: 3696-66-0
• MDL Number: MFCD00060410
• PubChem SID: 162056753
• PubChem CID: 138010

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3075445
• LogD (pH = 7.4): 3.3075445
• Log P: 3.3075445
• Molar Refractivity: 50.9829 cm^3
• Polarizability: 19.694721 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 127°C/2mm
• Density: 1.09

Safety Information

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

Product Information

• Purity: 99%