[(4-hydroxy-3-methylphenyl)sulfanyl]formonitrile

• ChemBase ID: 40353
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: c1(c(ccc(c1)SC#N)O)C
• Canonical SMILES: N#CSc1ccc(c(c1)C)O
• InChI: InChI=1S/C8H7NOS/c1-6-4-7(11-5-9)2-3-8(6)10/h2-4,10H,1H3
• InChIKey: WEAMLHXSIBDPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-hydroxy-3-methylphenyl)sulfanyl]formonitrile
• IUPAC Traditional name: [(4-hydroxy-3-methylphenyl)sulfanyl]formonitrile
• Synonyms: 4-Hydroxy-3-methylphenyl thiocyanate; Thiocyanic Acid 4-Hydroxy-3-methylphenyl Ester; 2-Methyl-4-(thiocyano)phenol; 4-Hydroxy-3-methylphenyl Thiocyanate; 4-Hydroxy-m-tolyl Thiocyanate; NSC 31040; NSC 4470; NSC 7392; 4-Thiocyanato-O-cresol

Database IDs

• CAS Number: 3774-53-6
• MDL Number: MFCD00086627
• PubChem SID: 162045116
• PubChem CID: 220928

CALCULATED PROPERTIES

• Acid pKa: 8.862591
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4803143
• LogD (pH = 7.4): 2.4658751
• Log P: 2.4805017
• Molar Refractivity: 46.9455 cm^3
• Polarizability: 17.43887 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Yellow Solid
• Melting Point: 73 - 75 °C; 73-75°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%

DETAILS

Toronto Research Chemicals - T344400

Intermediate in the preparation of various benzotriazoles