2-(bromomethyl)-1,3,5-trimethylbenzene

• ChemBase ID: 264277
• Molecular Formular: C10H13Br
• Molecular Mass: 213.11422
• Monoisotopic Mass: 212.02006242
• SMILES: c1(c(cc(cc1C)C)C)CBr
• Canonical SMILES: BrCc1c(C)cc(cc1C)C
• InChI: InChI=1S/C10H13Br/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5H,6H2,1-3H3
• InChIKey: HIQNEJUMZTWMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1,3,5-trimethylbenzene
• IUPAC Traditional name: 2-(bromomethyl)-1,3,5-trimethylbenzene
• Synonyms: 2-(bromomethyl)-1,3,5-trimethylbenzene

Database IDs

• MDL Number: MFCD09056829
• PubChem SID: 164320187
• PubChem CID: 233400

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2862473
• LogD (pH = 7.4): 4.2862473
• Log P: 4.2862473
• Molar Refractivity: 54.032 cm^3
• Polarizability: 20.064934 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 4.321

Product Information

• Purity: 95%