1-(3-bromopropyl)-2-methylbenzene

• ChemBase ID: 236240
• Molecular Formular: C10H13Br
• Molecular Mass: 213.11422
• Monoisotopic Mass: 212.02006242
• SMILES: c1(c(CCCBr)cccc1)C
• Canonical SMILES: BrCCCc1ccccc1C
• InChI: InChI=1S/C10H13Br/c1-9-5-2-3-6-10(9)7-4-8-11/h2-3,5-6H,4,7-8H2,1H3
• InChIKey: UQWRGHGMXHIGIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropyl)-2-methylbenzene
• IUPAC Traditional name: 1-(3-bromopropyl)-2-methylbenzene
• Synonyms: 1-(3-bromopropyl)-2-methylbenzene

Database IDs

• MDL Number: MFCD09744315
• PubChem SID: 164292150
• PubChem CID: 10398291

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9926345
• LogD (pH = 7.4): 3.9926345
• Log P: 3.9926345
• Molar Refractivity: 53.3056 cm^3
• Polarizability: 20.138556 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.001

Product Information

• Purity: 95%