1-isothiocyanato-3-methylbenzene

• ChemBase ID: 9742
• Molecular Formular: C8H7NS
• Molecular Mass: 149.21288
• Monoisotopic Mass: 149.02992023
• SMILES: c1cc(cc(c1)N=C=S)C
• Canonical SMILES: S=C=Nc1cccc(c1)C
• InChI: InChI=1S/C8H7NS/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3
• InChIKey: BDPQUWSFKCFOST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3-methylbenzene
• IUPAC Traditional name: 1-isothiocyanato-3-methylbenzene
• Synonyms: 3-Tolyl isothiocyanate

Database IDs

• CAS Number: 621-30-7
• MDL Number: MFCD00004807
• PubChem SID: 160973049
• PubChem CID: 69304

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5084908
• LogD (pH = 7.4): 3.5084925
• Log P: 3.5084925
• Molar Refractivity: 48.1621 cm^3
• Polarizability: 17.827967 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 243°C
• Density: 1.10
• Refractive Index: 1.6328

Safety Information

• Storage Warning: MOISTURE SENSITIVE, LACHRYMATOR, TOXIC, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%