3-methylbenzoyl isothiocyanate

• ChemBase ID: 51987
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: C(=O)(c1cccc(c1)C)N=C=S
• Canonical SMILES: S=C=NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C9H7NOS/c1-7-3-2-4-8(5-7)9(11)10-6-12/h2-5H,1H3
• InChIKey: DXKOLJYVHYILGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzoyl isothiocyanate
• IUPAC Traditional name: 3-methylbenzoyl isothiocyanate
• Synonyms: 3-Methylbenzoyl isothiocyanate

Database IDs

• CAS Number: 28115-86-8
• MDL Number: MFCD00060378
• PubChem SID: 162056750
• PubChem CID: 141397

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7500749
• LogD (pH = 7.4): 2.7500749
• Log P: 2.7500749
• Molar Refractivity: 51.51 cm^3
• Polarizability: 19.702948 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92°C/1mm
• Density: 1.16

Safety Information

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

Product Information

• Purity: 98%