2-phenyl-1,3-benzothiazole

• ChemBase ID: 112709
• Molecular Formular: C13H9NS
• Molecular Mass: 211.28226
• Monoisotopic Mass: 211.04557029
• SMILES: s1c2ccccc2nc1c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
• InChIKey: XBHOUXSGHYZCNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-benzothiazole
• IUPAC Traditional name: 2-phenylbenzthiazole
• Synonyms: 2-Phenylbenzo[d]thiazole; 2-PHENYLBENZOTHIAZOLE; 2-Phenylbenzothiazole; 2-苯基苯并噻唑

Database IDs

• CAS Number: 883-93-2
• EC Number: 212-935-3
• MDL Number: MFCD00005777
• Beilstein Number: 141340
• PubChem SID: 162097720; 24853497
• PubChem CID: 13439

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.138097
• LogD (pH = 7.4): 4.1382403
• Log P: 4.1382422
• Molar Refractivity: 72.2303 cm^3
• Polarizability: 26.00251 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113 °C(lit.); 113°C; 113-115°C
• Boiling Point: 371°C

Safety Information

• RTECS: DL5990000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C13H9NS

DETAILS

MP Biomedicals - 05225458

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 225444

Packaging
5 g in glass bottle