methyl 4-isothiocyanatobenzoate

• ChemBase ID: 7832
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: c1c(ccc(c1)N=C=S)C(=O)OC
• Canonical SMILES: S=C=Nc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C9H7NO2S/c1-12-9(11)7-2-4-8(5-3-7)10-6-13/h2-5H,1H3
• InChIKey: WIZODHILGBTPPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-isothiocyanatobenzoate
• IUPAC Traditional name: methyl 4-isothiocyanatobenzoate
• Synonyms: Methyl 4-isothiocyanatobenzoate; 4-(Methoxycarbonyl)phenyl isothiocyanate; 4-Methoxycarbonylphenyl isothiocyanate; 4-甲氧基羰基苯基异硫氰酸酯

Database IDs

• CAS Number: 3662-78-0
• EC Number: 000-000-0
• MDL Number: MFCD00041099
• Beilstein Number: 2100504
• PubChem SID: 160971139
• PubChem CID: 138002

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: 20.439865 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48°C; 46-50°C

Safety Information

• Storage Warning: KEEP COLD, LACHRYMATOR, TOXIC, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P309-P310

Product Information

• Purity: 98%; 98+%