1-(bromomethyl)-2,3-dimethylbenzene

• ChemBase ID: 68947
• Molecular Formular: C9H11Br
• Molecular Mass: 199.08764
• Monoisotopic Mass: 198.00441235
• SMILES: c1(c(c(ccc1)C)C)CBr
• Canonical SMILES: BrCc1cccc(c1C)C
• InChI: InChI=1S/C9H11Br/c1-7-4-3-5-9(6-10)8(7)2/h3-5H,6H2,1-2H3
• InChIKey: UFYRPPWFKLXRQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2,3-dimethylbenzene
• IUPAC Traditional name: 1-(bromomethyl)-2,3-dimethylbenzene
• Synonyms: 1-(Bromomethyl)-2,3-dimethylbenzene; 3-(Bromomethyl)-o-xylene; 2,3-Dimethylbenzyl bromide 95%; 2,3-Dimethylbenzyl bromide; 1-(Bromomethyl)-2,3-dimethylbenzene

Database IDs

• CAS Number: 81093-21-2
• MDL Number: MFCD03844741
• PubChem SID: 162034677
• PubChem CID: 113627

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: 18.31157 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%