1,3-dibromo-2-iodo-5-methylbenzene

• ChemBase ID: 87001
• Molecular Formular: C7H5Br2I
• Molecular Mass: 375.82707
• Monoisotopic Mass: 373.78027216
• SMILES: Ic1c(cc(cc1Br)C)Br
• Canonical SMILES: Cc1cc(Br)c(c(c1)Br)I
• InChI: InChI=1S/C7H5Br2I/c1-4-2-5(8)7(10)6(9)3-4/h2-3H,1H3
• InChIKey: VLVXYJATBIXIPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-2-iodo-5-methylbenzene
• IUPAC Traditional name: 1,3-dibromo-2-iodo-5-methylbenzene
• Synonyms: 2,6-Dibromo-4-methyliodobenzene; 3,5-Dibromo-4-iodotoluene; 1,3-dibromo-2-iodo-5-methylbenzene; 3,5-二溴-4-碘甲苯

Database IDs

• CAS Number: 175278-10-1
• MDL Number: MFCD00052397
• PubChem SID: 162074117
• PubChem CID: 2801325

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.953117
• LogD (pH = 7.4): 4.953117
• Log P: 4.953117
• Molar Refractivity: 59.7073 cm^3
• Polarizability: 23.46162 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-72°C
• Boiling Point: 126-128°C/0.4mm

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 98%