2-(2-bromophenyl)-1,3-bis(propan-2-yloxy)benzene

• ChemBase ID: 142792
• Molecular Formular: C18H21BrO2
• Molecular Mass: 349.26214
• Monoisotopic Mass: 348.07249191
• SMILES: CC(C)Oc1cccc(c1c1ccccc1Br)OC(C)C
• Canonical SMILES: CC(Oc1cccc(c1c1ccccc1Br)OC(C)C)C
• InChI: InChI=1S/C18H21BrO2/c1-12(2)20-16-10-7-11-17(21-13(3)4)18(16)14-8-5-6-9-15(14)19/h5-13H,1-4H3
• InChIKey: SHUUMGHTDLOJAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)-1,3-bis(propan-2-yloxy)benzene
• IUPAC Traditional name: 2-(2-bromophenyl)-1,3-diisopropoxybenzene
• Synonyms: 2-Bromo-2′,6′-diisopropoxybiphenyl; 2-Bromo-2′,6′-diisopropoxy-1,1′-biphenyl; 2-溴-2′,6′-二异丙氧基联苯; 2-溴-2′,6′-二异丙氧基-1,1′-联苯

Database IDs

• CAS Number: 870703-70-1
• MDL Number: MFCD07784426
• PubChem SID: 24884467; 162237018
• PubChem CID: 16218107

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.6206474
• LogD (pH = 7.4): 5.6206474
• Log P: 5.6206474
• Molar Refractivity: 90.0782 cm^3
• Polarizability: 36.32986 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 140 °C/0.2 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.231 g/mL at 25 °C
• Refractive Index: n20/D 1.562

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C18H21BrO2

DETAILS

Sigma Aldrich - 660221

Packaging
5, 25 g in glass bottle