4-(bromomethyl)-1,2-dimethylbenzene

• ChemBase ID: 288516
• Molecular Formular: C9H11Br
• Molecular Mass: 199.08764
• Monoisotopic Mass: 198.00441235
• SMILES: Cc1ccc(cc1C)CBr
• Canonical SMILES: BrCc1ccc(c(c1)C)C
• InChI: InChI=1S/C9H11Br/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,6H2,1-2H3
• InChIKey: ISFQLPGWXMGYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1,2-dimethylbenzene
• IUPAC Traditional name: 4-(bromomethyl)-1,2-dimethylbenzene
• Synonyms: 3,4-Dimethylbenzyl bromide; Benzene, 4-(bromomethyl)-1,2-dimethyl-; 3',4'-dimethylbenzyl bromide

Database IDs

• CAS Number: 94416-66-7
• PubChem SID: 180674047
• PubChem CID: 13199190

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.772826
• LogD (pH = 7.4): 3.772826
• Log P: 3.772826
• Molar Refractivity: 48.9908 cm^3
• Polarizability: 18.311356 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%