1-bromo-3-(propan-2-yloxy)benzene

• ChemBase ID: 89675
• Molecular Formular: C9H11BrO
• Molecular Mass: 215.08704
• Monoisotopic Mass: 213.99932697
• SMILES: Brc1cccc(c1)OC(C)C
• Canonical SMILES: CC(Oc1cccc(c1)Br)C
• InChI: InChI=1S/C9H11BrO/c1-7(2)11-9-5-3-4-8(10)6-9/h3-7H,1-2H3
• InChIKey: JYWJZIQSPRFCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(propan-2-yloxy)benzene
• IUPAC Traditional name: 1-bromo-3-isopropoxybenzene
• Synonyms: 1-Bromo-3-isopropoxybenzene; 3-Bromophenyl isopropyl ether; 1-bromo-3-(propan-2-yloxy)benzene; 2-(3-Bromophenoxy)propane; 1-Bromo-3-isopropoxybenzene; 3-Bromophenyl isopropyl ether; 1-Bromo-3-isopropoxybenzene; 1-溴-3-异丙氧基苯; 3-溴苯基异丙醚; 1-溴-3-异丙氧基苯

Database IDs

• CAS Number: 131738-73-3
• MDL Number: MFCD00070756
• Beilstein Number: 4176950
• PubChem SID: 24873825; 162076538
• PubChem CID: 3260801

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3577101
• LogD (pH = 7.4): 3.3577101
• Log P: 3.3577101
• Molar Refractivity: 49.3114 cm^3
• Polarizability: 19.282686 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 222 °C(lit.); 222°C; 222°C
• Flash Point: 108 °C; 108°C(226°F); 226.4 °F
• Density: 1.33; 1.331 g/mL at 25 °C(lit.)
• Refractive Index: 1.5360; n20/D 1.539(lit.)
• Hydrophobicity(logP): 3.902

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• 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: 95%; 97%; 98%
• Linear Formula: BrC6H4OCH(CH3)2

DETAILS

Sigma Aldrich - 515507

Packaging
5, 25 g in glass bottle