1,4-dibromo-2-methylbenzene

• ChemBase ID: 91000
• Molecular Formular: C7H6Br2
• Molecular Mass: 249.93054
• Monoisotopic Mass: 247.88362419
• SMILES: Brc1c(cc(cc1)Br)C
• Canonical SMILES: Brc1ccc(c(c1)C)Br
• InChI: InChI=1S/C7H6Br2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
• InChIKey: QKEZTJYRBHOKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromo-2-methylbenzene
• IUPAC Traditional name: benzene, 1,4-dibromo-2-methyl-
• Synonyms: 1,4-dibromo-2-methylbenzene; 2,5-Dibromotoluene 97%; 2,5-DIBROMO TOLUENE; 2,5-Dibromotoluene; 2,5-Dibromotoluene; 2,5-二溴甲苯

Database IDs

• CAS Number: 615-59-8
• EC Number: 210-437-0
• MDL Number: MFCD00000090
• Beilstein Number: 1859123
• PubChem SID: 24855090; 162077704
• PubChem CID: 12006

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: 17.885117 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 05-Jun°C; 5 - 6°C; 5-6 °C(lit.); 5-6°C
• Boiling Point: 106-108°C/10mm; 135-136 °C/35 mmHg(lit.); 135-1360°C/35mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.813; 1.815 g/mL at 25 °C(lit.)
• Refractive Index: 1.602; 1.6020; n20/D 1.602(lit.)
• Hydrophobicity(logP): 4.367

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3C6H3Br2

DETAILS

MP Biomedicals - 05221670

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 250988

Packaging
5, 25 g in glass bottle