5-bromo-2-[(tert-butyldimethylsilyl)oxy]pyrimidine

• ChemBase ID: 10026
• Molecular Formular: C10H17BrN2OSi
• Molecular Mass: 289.24428
• Monoisotopic Mass: 288.02935171
• SMILES: c1(cnc(nc1)O[Si](C)(C)C(C)(C)C)Br
• Canonical SMILES: CC([Si](Oc1ncc(cn1)Br)(C)C)(C)C
• InChI: InChI=1S/C10H17BrN2OSi/c1-10(2,3)15(4,5)14-9-12-6-8(11)7-13-9/h6-7H,1-5H3
• InChIKey: GCALLZMACFTOPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[(tert-butyldimethylsilyl)oxy]pyrimidine
• IUPAC Traditional name: 5-bromo-2-[(tert-butyldimethylsilyl)oxy]pyrimidine
• Synonyms: 5-Bromo-2-(tert-butyldimethylsiloxy)pyrimidine; 5-Bromo-2-tert-butyldimethylsilyloxy-pyrimidine; 5-Bromo-2-tert-butyldimethylsilyloxypyrimidine; 5-BROMO-2-(TERT-BUTYLDIMETHYLSILYLOXY)PYRIMIDINE; 5-溴-2-(叔丁基二甲基硅氧基)嘧啶

Database IDs

• CAS Number: 121519-00-4
• MDL Number: MFCD01318957
• PubChem SID: 160973333; 24881667
• PubChem CID: 2735538

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3187969
• LogD (pH = 7.4): 3.3188
• Log P: 3.3188
• Molar Refractivity: 62.1201 cm^3
• Polarizability: 26.04273 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Refractive Index: n20/D 1.509(lit.)

Safety Information

• Storage Warning: Irritant; IRRITANT, AIR SENSITIVE, MOISTURE SENSITIVE
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H17BrN2OSi

DETAILS

Sigma Aldrich - 597066

Packaging
1 g in glass bottle