1-bromo-3,5-diethylbenzene

• ChemBase ID: 88545
• Molecular Formular: C10H13Br
• Molecular Mass: 213.11422
• Monoisotopic Mass: 212.02006242
• SMILES: Brc1cc(cc(c1)CC)CC
• Canonical SMILES: CCc1cc(CC)cc(c1)Br
• InChI: InChI=1S/C10H13Br/c1-3-8-5-9(4-2)7-10(11)6-8/h5-7H,3-4H2,1-2H3
• InChIKey: GJZCXWCBZPSQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,5-diethylbenzene
• IUPAC Traditional name: 1-bromo-3,5-diethylbenzene
• Synonyms: 1-Bromo-3,5-diethylbenzene; 3,5-Diethylbromobenzene 95%

Database IDs

• CAS Number: 90267-03-1
• MDL Number: MFCD08062420
• PubChem SID: 162075483
• PubChem CID: 11959029

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6579785
• LogD (pH = 7.4): 4.6579785
• Log P: 4.6579785
• Molar Refractivity: 52.9652 cm^3
• Polarizability: 20.232903 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant