1-(3-bromopropyl)-3-methylbenzene

• ChemBase ID: 247945
• Molecular Formular: C10H13Br
• Molecular Mass: 213.11422
• Monoisotopic Mass: 212.02006242
• SMILES: c1c(cccc1CCCBr)C
• Canonical SMILES: BrCCCc1cccc(c1)C
• InChI: InChI=1S/C10H13Br/c1-9-4-2-5-10(8-9)6-3-7-11/h2,4-5,8H,3,6-7H2,1H3
• InChIKey: SATMXWWRNVMPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09744407
• PubChem SID: 164303855
• PubChem CID: 21889866

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: 20.138609 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.051

Product Information

• Purity: 95%