1,3-dibromo-2-methylbenzene

• ChemBase ID: 65814
• Molecular Formular: C7H6Br2
• Molecular Mass: 249.93054
• Monoisotopic Mass: 247.88362419
• SMILES: c1(cccc(c1C)Br)Br
• Canonical SMILES: Brc1cccc(c1C)Br
• InChI: InChI=1S/C7H6Br2/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3
• InChIKey: OCSKCBIGEMSDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-2-methylbenzene
• IUPAC Traditional name: 1,3-dibromo-2-methylbenzene
• Synonyms: 2,6-Dibromotoluene; 1,3-Dibromo-2-methylbenzene; 2,6-Dibromotoluene; 2,6-二溴甲苯

Database IDs

• CAS Number: 69321-60-4
• EC Number: 000-000-0
• MDL Number: MFCD00013524
• Beilstein Number: 3235502
• PubChem SID: 162031553
• PubChem CID: 34681

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0241723
• LogD (pH = 7.4): 4.0241723
• Log P: 4.0241723
• Molar Refractivity: 46.3448 cm^3
• Polarizability: 17.886461 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 2-6°C; 2-6°C
• Boiling Point: 112-113°C/7mm; 112-113°C/7mm
• Density: 1.812
• Refractive Index: 1.6060

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95+%; 97%; 98%; 98+%