3-bromophenoxytrimethylsilane

• ChemBase ID: 152112
• Molecular Formular: C9H13BrOSi
• Molecular Mass: 245.18842
• Monoisotopic Mass: 243.99190357
• SMILES: C[Si](C)(C)Oc1cccc(c1)Br
• Canonical SMILES: Brc1cccc(c1)O[Si](C)(C)C
• InChI: InChI=1S/C9H13BrOSi/c1-12(2,3)11-9-6-4-5-8(10)7-9/h4-7H,1-3H3
• InChIKey: PJAOJOJIEFORFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromophenoxytrimethylsilane
• IUPAC Traditional name: 3-bromophenoxytrimethylsilane
• Synonyms: (3-Bromophenoxy)trimethylsilane; 1-Bromo-3-(trimethylsiloxy)benzene; (3-溴苯氧基)三甲基硅烷; 间(三甲基硅氧基)溴苯

Database IDs

• CAS Number: 36971-28-5
• MDL Number: MFCD00800273
• Beilstein Number: 1862840
• PubChem SID: 162246257; 24851147
• PubChem CID: 615801

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0435
• LogD (pH = 7.4): 4.0435
• Log P: 4.0435
• Molar Refractivity: 51.7876 cm^3
• Polarizability: 22.227785 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 61-63 °C/0.1 mmHg(lit.)
• Flash Point: 102 °C; 215.6 °F
• Density: 1.252 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.514(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥97.0%
• Empirical Formula (Hill Notation): C9H13BrOSi

DETAILS

Sigma Aldrich - 18553

Packaging
25 mL in glass bottle