1-(1-bromoethyl)-2-methylbenzene

• ChemBase ID: 240214
• Molecular Formular: C9H11Br
• Molecular Mass: 199.08764
• Monoisotopic Mass: 198.00441235
• SMILES: c1(c(C)cccc1)C(Br)C
• Canonical SMILES: CC(c1ccccc1C)Br
• InChI: InChI=1S/C9H11Br/c1-7-5-3-4-6-9(7)8(2)10/h3-6,8H,1-2H3
• InChIKey: LKNZNIHNBFZDQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-bromoethyl)-2-methylbenzene
• IUPAC Traditional name: 1-(1-bromoethyl)-2-methylbenzene
• Synonyms: 1-(1-bromoethyl)-2-methylbenzene

Database IDs

• MDL Number: MFCD11103124
• PubChem SID: 164296124
• PubChem CID: 13682011

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6759796
• LogD (pH = 7.4): 3.6759796
• Log P: 3.6759796
• Molar Refractivity: 48.3684 cm^3
• Polarizability: 18.38584 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.902

Product Information

• Purity: 95%