benzoyl isothiocyanate

• ChemBase ID: 91736
• Molecular Formular: C8H5NOS
• Molecular Mass: 163.1964
• Monoisotopic Mass: 163.00918479
• SMILES: N(=C=S)C(=O)c1ccccc1
• Canonical SMILES: S=C=NC(=O)c1ccccc1
• InChI: InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H
• InChIKey: CPEKAXYCDKETEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzoyl isothiocyanate
• IUPAC Traditional name: benzoyl isothiocyanate
• Synonyms: Benzoyl isothiocyanate; Benzoylthiocarbimide; NSC 29259; N-Benzoyl Isothiocyanate

Database IDs

• CAS Number: 532-55-8
• EC Number: 208-540-0
• MDL Number: MFCD00004815
• PubChem SID: 162078435
• PubChem CID: 68284

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2366533
• LogD (pH = 7.4): 2.2366533
• Log P: 2.2366533
• Molar Refractivity: 46.4688 cm^3
• Polarizability: 17.937067 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Oil
• Boiling Point: 250-255°C
• Flash Point: 113°C
• Density: 1.21; 1.214 g/ml

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Toxic/Lachrymatory/Moisture Sensitive
• European Hazard Symbols: Highly toxic (T+)
• Risk Statements: R:28
• Safety Statements: S:28-29-36/37/39-45

DETAILS

MP Biomedicals - 05203887

MP Biomedicals Rare Chemical collection