4-methoxybenzoyl isothiocyanate

• ChemBase ID: 51969
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: C(=O)(c1ccc(cc1)OC)N=C=S
• Canonical SMILES: COc1ccc(cc1)C(=O)N=C=S
• InChI: InChI=1S/C9H7NO2S/c1-12-8-4-2-7(3-5-8)9(11)10-6-13/h2-5H,1H3
• InChIKey: BEVJYGOHGKVXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzoyl isothiocyanate
• IUPAC Traditional name: 4-methoxybenzoyl isothiocyanate
• Synonyms: 4-Methoxybenzoyl isothiocyanate

Database IDs

• CAS Number: 16778-84-0
• MDL Number: MFCD00060379
• PubChem SID: 162056732
• PubChem CID: 140136

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.078982
• LogD (pH = 7.4): 2.078982
• Log P: 2.078982
• Molar Refractivity: 52.932 cm^3
• Polarizability: 20.449987 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-25°C
• Boiling Point: 122°C/1mm

Safety Information

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

Product Information

• Purity: 98%