(2-isothiocyanato-6-phenylphenyl)methanol

• ChemBase ID: 302157
• Molecular Formular: C14H11NOS
• Molecular Mass: 241.30824
• Monoisotopic Mass: 241.05613498
• SMILES: c1ccc(cc1)c1cccc(c1CO)N=C=S
• Canonical SMILES: S=C=Nc1cccc(c1CO)c1ccccc1
• InChI: InChI=1S/C14H11NOS/c16-9-13-12(11-5-2-1-3-6-11)7-4-8-14(13)15-10-17/h1-8,16H,9H2
• InChIKey: XKYGGYRUOGJJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-isothiocyanato-6-phenylphenyl)methanol
• IUPAC Traditional name: (2-isothiocyanato-6-phenylphenyl)methanol
• Synonyms: (2-Methoxy-5-phenyl)phenyl isothiocyanate; 2-Methoxybiphenyl 3-isothiocyanate; 2-甲氧基联苯基 3-异硫氰酸酯

Database IDs

• CAS Number: 206761-68-4
• EC Number: 000-000-0
• MDL Number: MFCD00041078

CALCULATED PROPERTIES

• Acid pKa: 14.796986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8749459
• LogD (pH = 7.4): 3.8749466
• Log P: 3.8749466
• Molar Refractivity: 75.073 cm^3
• Polarizability: 29.529163 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-81°C

Safety Information

• Storage Warning: 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: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%