4-phenylbenzene-1-carbothioamide

• ChemBase ID: 144443
• Molecular Formular: C13H11NS
• Molecular Mass: 213.29814
• Monoisotopic Mass: 213.06122036
• SMILES: c1ccc(cc1)c1ccc(cc1)C(=S)N
• Canonical SMILES: NC(=S)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C13H11NS/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H2,14,15)
• InChIKey: HYDDAJTWPBWUOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbenzene-1-carbothioamide
• IUPAC Traditional name: 4-phenylbenzenecarbothioamide
• Synonyms: 4-Biphenylthiocarboxamide; 4-Phenylthiobenzamide; [1,1′-Biphenyl]-4-carbothioamide; 4-Biphenylthioamide; 4-phenylbenzene-1-carbothioamide; Biphenyl-4-thiocarboxamide; BIPHENYL-4-CARBOTHIOIC ACID AMIDE; 4-联苯硫代甲酰胺

Database IDs

• CAS Number: 13363-50-3
• MDL Number: MFCD02179225
• PubChem SID: 162238658
• PubChem CID: 15785125

CALCULATED PROPERTIES

• Acid pKa: 12.550616
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.360981
• LogD (pH = 7.4): 3.3609838
• Log P: 3.360981
• Molar Refractivity: 68.2635 cm^3
• Polarizability: 27.6721 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227-232 °C
• Hydrophobicity(logP): 3.393

Safety Information

• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; 22-41-50
• Safety Statements: 26-36/37; 26-39-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H335; H302-H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338; P280H-P305+P351+P338

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C13H11NS

DETAILS

Sigma Aldrich - 733687

Packaging
500 mg in glass bottle