2-bromo-1,3-diethyl-5-methylbenzene

• ChemBase ID: 180277
• Molecular Formular: C11H15Br
• Molecular Mass: 227.1408
• Monoisotopic Mass: 226.03571248
• SMILES: c1(c(cc(cc1CC)C)CC)Br
• Canonical SMILES: CCc1cc(C)cc(c1Br)CC
• InChI: InChI=1S/C11H15Br/c1-4-9-6-8(3)7-10(5-2)11(9)12/h6-7H,4-5H2,1-3H3
• InChIKey: QWIITRRSNVBPDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-diethyl-5-methylbenzene
• IUPAC Traditional name: 2-bromo-1,3-diethyl-5-methylbenzene
• Synonyms: 2-Bromo-1,3-diethyl-5-methylbenzene; 2,6-Diethyl-4-methylbromobenzene

Database IDs

• CAS Number: 314084-61-2
• MDL Number: MFCD16036168
• PubChem SID: 164236187
• PubChem CID: 11579491

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1714
• LogD (pH = 7.4): 5.1714
• Log P: 5.1714
• Molar Refractivity: 58.0064 cm^3
• Polarizability: 21.991478 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%; 97%