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

• ChemBase ID: 18111
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: c1(c(cccc1C)C)OCCBr
• Canonical SMILES: BrCCOc1c(C)cccc1C
• InChI: InChI=1S/C10H13BrO/c1-8-4-3-5-9(2)10(8)12-7-6-11/h3-5H,6-7H2,1-2H3
• InChIKey: MSKAVXYLXIUCJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromoethoxy)-1,3-dimethylbenzene
• IUPAC Traditional name: 2-(2-bromoethoxy)-1,3-dimethylbenzene
• Synonyms: 2-(2-Bromo-ethoxy)-1,3-dimethyl-benzene; 2-(2-bromoethoxy)-1,3-dimethylbenzene

Database IDs

• CAS Number: 37136-92-8
• MDL Number: MFCD02030816
• PubChem SID: 160981418
• PubChem CID: 2452208

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: 20.869717 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 3.791

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%