2-(bromomethyl)-1,3-dimethylbenzene

• ChemBase ID: 70387
• Molecular Formular: C9H11Br
• Molecular Mass: 199.08764
• Monoisotopic Mass: 198.00441235
• SMILES: c1(c(c(ccc1)C)CBr)C
• Canonical SMILES: BrCc1c(C)cccc1C
• InChI: InChI=1S/C9H11Br/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,6H2,1-2H3
• InChIKey: PSRARXVEBZQEML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1,3-dimethylbenzene
• IUPAC Traditional name: 2-(bromomethyl)-1,3-dimethylbenzene
• Synonyms: 2,6-Dimethylbenzyl bromide; 2-(Bromomethyl)-1,3-dimethylbenzene

Database IDs

• CAS Number: 83902-02-7
• MDL Number: MFCD03844742
• PubChem SID: 162036107
• PubChem CID: 13929124

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: 18.311852 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%