methyl 3-isothiocyanatobenzoate

• ChemBase ID: 7833
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: c1cc(cc(c1)N=C=S)C(=O)OC
• Canonical SMILES: S=C=Nc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C9H7NO2S/c1-12-9(11)7-3-2-4-8(5-7)10-6-13/h2-5H,1H3
• InChIKey: NQXFZEJJHPUMMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-isothiocyanatobenzoate
• IUPAC Traditional name: methyl 3-isothiocyanatobenzoate
• Synonyms: 3-Methoxycarbonylphenyl isothiocyanate

Database IDs

• CAS Number: 3125-66-4
• MDL Number: MFCD00041080
• PubChem SID: 160971140
• PubChem CID: 137833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9985473
• LogD (pH = 7.4): 2.998548
• Log P: 2.998548
• Molar Refractivity: 55.1462 cm^3
• Polarizability: 20.439806 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105°C/0.45mm
• Density: 1.23

Safety Information

• Storage Warning: KEEP COLD, LACHRYMATOR, TOXIC
• TSCA Listed: false

Product Information

• Purity: 98%