4,5-dibromo-2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene

• ChemBase ID: 150311
• Molecular Formular: C23H28Br2O
• Molecular Mass: 480.27582
• Monoisotopic Mass: 478.05068952
• SMILES: CC1(c2cc(cc(c2Oc2c1cc(cc2Br)C(C)(C)C)Br)C(C)(C)C)C
• Canonical SMILES: Brc1cc(cc2c1Oc1c(Br)cc(cc1C2(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C23H28Br2O/c1-21(2,3)13-9-15-19(17(24)11-13)26-20-16(23(15,7)8)10-14(12-18(20)25)22(4,5)6/h9-12H,1-8H3
• InChIKey: OJJSJAIHWCFVBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene
• IUPAC Traditional name: 4,5-dibromo-2,7-di-tert-butyl-9,9-dimethylxanthene
• Synonyms: 4,5-Dibromo-2,7-di-tert-butyl-9,9-dimethylxanthene; 4,5-二溴-2,7-二-叔丁基-9,9-二甲基氧杂蒽

Database IDs

• CAS Number: 130525-43-8
• MDL Number: MFCD00134486
• PubChem SID: 162244472; 24863616
• PubChem CID: 4221248

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.806766
• LogD (pH = 7.4): 8.806766
• Log P: 8.806766
• Molar Refractivity: 128.0735 cm^3
• Polarizability: 45.379032 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 260-262 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C23H28Br2O

DETAILS

Sigma Aldrich - 379123

Packaging
5 g in glass bottle