1-bromo-2-ethoxybenzene

• ChemBase ID: 92811
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: O(c1c(cccc1)Br)CC
• Canonical SMILES: CCOc1ccccc1Br
• InChI: InChI=1S/C8H9BrO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2H2,1H3
• InChIKey: JVEQWIQHHWNMQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-ethoxybenzene
• IUPAC Traditional name: 1-bromo-2-ethoxybenzene
• Synonyms: 1-bromo-2-ethoxybenzene; 2-Bromoethoxybenzene; 2-Bromophenetole; o-Bromophenetole; 1-Bromo-2-ethoxy-benzene; 1-Bromo-2-ethoxybenzene; 2-Bromophenetole; 2-溴乙氧基苯; 2-溴苯乙醚; 邻溴苯乙醚; 1-溴-2-乙氧基苯

Database IDs

• CAS Number: 583-19-7
• EC Number: 209-501-0
• MDL Number: MFCD00061092
• Beilstein Number: 2043678
• PubChem SID: 162079509
• PubChem CID: 68500

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9411352
• LogD (pH = 7.4): 2.9411352
• Log P: 2.9411352
• Molar Refractivity: 44.8926 cm^3
• Polarizability: 17.471752 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.363

Safety Information

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

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%
• Empirical Formula (Hill Notation): C8H9BrO

DETAILS

Sigma Aldrich - 713759

Packaging
5 g in glass bottle