methyl 2-isothiocyanatobenzoate

• ChemBase ID: 12933
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: c1ccc(c(c1)C(=O)OC)N=C=S
• Canonical SMILES: S=C=Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C9H7NO2S/c1-12-9(11)7-4-2-3-5-8(7)10-6-13/h2-5H,1H3
• InChIKey: UNXVHBOJSCWVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-isothiocyanatobenzoate
• IUPAC Traditional name: methyl 2-isothiocyanatobenzoate
• Synonyms: 2-Isothiocyanato-benzoic acid methyl ester

Database IDs

• CAS Number: 16024-82-1
• MDL Number: MFCD00041062
• PubChem SID: 160976240
• PubChem CID: 85243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9985478
• LogD (pH = 7.4): 2.998548
• Log P: 2.998548
• Molar Refractivity: 55.1462 cm^3
• Polarizability: 20.443018 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false