1-(2-bromoethoxy)-3,5-dimethylbenzene

• ChemBase ID: 18213
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: c1(cc(cc(c1)C)C)OCCBr
• Canonical SMILES: BrCCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C10H13BrO/c1-8-5-9(2)7-10(6-8)12-4-3-11/h5-7H,3-4H2,1-2H3
• InChIKey: DMZQWLHBAZGMKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethoxy)-3,5-dimethylbenzene
• IUPAC Traditional name: 1-(2-bromoethoxy)-3,5-dimethylbenzene
• Synonyms: 1-(2-Bromo-ethoxy)-3,5-dimethyl-benzene; 1-(2-bromoethoxy)-3,5-dimethylbenzene; 1-(2-Bromoethoxy)-3,5-dimethylbenzene; 1-(2-溴乙氧基)-3,5-二甲基苯

Database IDs

• CAS Number: 37136-93-9
• MDL Number: MFCD02030859
• PubChem SID: 160981520
• PubChem CID: 2564753

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6924024
• LogD (pH = 7.4): 3.6924024
• Log P: 3.6924024
• Molar Refractivity: 54.9304 cm^3
• Polarizability: 20.868164 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.791

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97+%