5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole

• ChemBase ID: 74354
• Molecular Formular: C26H26N2O2S
• Molecular Mass: 430.56184
• Monoisotopic Mass: 430.17149908
• SMILES: s1c(ccc1c1nc2c(ccc(c2)C(C)(C)C)o1)c1nc2c(ccc(c2)C(C)(C)C)o1
• Canonical SMILES: CC(c1ccc2c(c1)nc(o2)c1ccc(s1)c1nc2c(o1)ccc(c2)C(C)(C)C)(C)C
• InChI: InChI=1S/C26H26N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7-14H,1-6H3
• InChIKey: AIXZBGVLNVRQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
• IUPAC Traditional name: 5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
• Synonyms: 2,5-bis-2(5-tert-BUTYL-BENZOXAZOLYL)THIOPHENE; BBOT; 2,5-bis-(5-t-BUTYLBENZOXAZOLYL-(2'))-THIOPHENE; 2,5-Bis(5-tert-butyl-benzoxazol-2-yl)thiophene; 2,2-(Thiophene-2,5-diyl)bis[5-(1,1-dimethylethyl)]-benzoxazole; 2,5-Bis(5-tert-butyl-2-benzoxazolyl)thiophene; 2,5-Bis(5-(tert-butyl)benzo[d]oxazol-2-yl)thiophene; 2,5-双(5-叔-丁基-2-苯并恶唑基)噻吩

Database IDs

• CAS Number: 7128-65-5; 7128-64-5
• EC Number: 230-426-4
• MDL Number: MFCD00005774
• Beilstein Number: 631803
• PubChem SID: 162039273; 24853416; 24848734
• PubChem CID: 292429

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.5799904
• LogD (pH = 7.4): 7.5799923
• Log P: 7.5799923
• Molar Refractivity: 143.5972 cm^3
• Polarizability: 51.239204 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 196-203°C; 199-201 °C(lit.); 200-202 °C; 200-202°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DM4888332
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; ≥99.0% (TLC); 95+%; 99%
• Grade: purum
• Suitability: suitable for liquid scintillation spectrometry; suitable for scintillation
• Empirical Formula (Hill Notation): C26H26N2O2S

DETAILS

MP Biomedicals - 02150470

Used in liquid scintillation spectrometry.

MP Biomedicals - 05223918

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR0904

Optical brightner

Sigma Aldrich - 223999

Packaging
5 g in glass bottle