diphenyl-1,3-oxazole-2-thiol

• ChemBase ID: 85741
• Molecular Formular: C15H11NOS
• Molecular Mass: 253.31894
• Monoisotopic Mass: 253.05613498
• SMILES: n1c(S)oc(c1c1ccccc1)c1ccccc1
• Canonical SMILES: Sc1nc(c(o1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H11NOS/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H,(H,16,18)
• InChIKey: NYQSTRUSYDZNHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl-1,3-oxazole-2-thiol
• IUPAC Traditional name: diphenyl-1,3-oxazole-2-thiol
• Synonyms: 4,5-Diphenyl-2-oxazolethiol; 4,5-Diphenyloxazole-2-thiol; 4,5-Diphenyl-2-mercaptooxazole; 2-Mercapto-4,5-diphenyloxazole; 4,5-diphenyl-1,3-oxazole-2-thiol; 4,5-二苯基-2-巯基噁唑

Database IDs

• CAS Number: 6670-13-9
• EC Number: 229-707-4
• MDL Number: MFCD00173660
• PubChem SID: 24864045; 162072857
• PubChem CID: 853676

CALCULATED PROPERTIES

• Acid pKa: 7.7780538
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.290699
• LogD (pH = 7.4): 4.1477556
• Log P: 4.2928967
• Molar Refractivity: 74.0284 cm^3
• Polarizability: 31.434477 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251-256°C; 254-257 °C(lit.)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 36/37/38
• Safety Statements: 26-37; 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C15H11NOS

DETAILS

Sigma Aldrich - 385719

Packaging
5 g in glass bottle