1-(bromomethyl)-4-ethylbenzene

• ChemBase ID: 276381
• Molecular Formular: C9H11Br
• Molecular Mass: 199.08764
• Monoisotopic Mass: 198.00441235
• SMILES: c1(ccc(cc1)CC)CBr
• Canonical SMILES: CCc1ccc(cc1)CBr
• InChI: InChI=1S/C9H11Br/c1-2-8-3-5-9(7-10)6-4-8/h3-6H,2,7H2,1H3
• InChIKey: YYPPFEKHXPADAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-ethylbenzene
• IUPAC Traditional name: 1-(bromomethyl)-4-ethylbenzene
• Synonyms: 1-(bromomethyl)-4-ethylbenzene; 1-Bromomethyl-4-ethyl-benzene

Database IDs

• CAS Number: 619-64-7
• MDL Number: MFCD09745021
• PubChem SID: 164332291
• PubChem CID: 12231560

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7039733
• LogD (pH = 7.4): 3.7039733
• Log P: 3.7039733
• Molar Refractivity: 48.5506 cm^3
• Polarizability: 18.383577 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.952

Product Information

• Purity: 95%; 98%