5-bromo-2-iodo-1,3-dimethylbenzene

• ChemBase ID: 6932
• Molecular Formular: C8H8BrI
• Molecular Mass: 310.95759
• Monoisotopic Mass: 309.88541026
• SMILES: c1(cc(c(c(c1)C)I)C)Br
• Canonical SMILES: Brc1cc(C)c(c(c1)C)I
• InChI: InChI=1S/C8H8BrI/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3
• InChIKey: BSIRLLZFIVAHES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-iodo-1,3-dimethylbenzene
• IUPAC Traditional name: 5-bromo-2-iodo-1,3-dimethylbenzene
• Synonyms: 1-Bromo-3,5-dimethyl-4-iodobenzene; 5-Bromo-2-iodo-1,3-xylene; 5-Bromo-1,3-dimethyl-2-iodobenzene; 5-Bromo-2-iodo-m-xylene

Database IDs

• CAS Number: 260355-37-1; 206559-43-5
• MDL Number: MFCD03094656
• PubChem SID: 160970239
• PubChem CID: 2735573

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.697786
• LogD (pH = 7.4): 4.697786
• Log P: 4.697786
• Molar Refractivity: 57.1257 cm^3
• Polarizability: 21.98242 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-44°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%