1,3,5-tribromo-2-methylbenzene

• ChemBase ID: 89991
• Molecular Formular: C7H5Br3
• Molecular Mass: 328.8266
• Monoisotopic Mass: 325.79413616
• SMILES: Brc1cc(cc(c1C)Br)Br
• Canonical SMILES: Brc1cc(Br)c(c(c1)Br)C
• InChI: InChI=1S/C7H5Br3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,1H3
• InChIKey: BFRIZWKDNUHPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tribromo-2-methylbenzene
• IUPAC Traditional name: 2,4,6-tribromotoluene
• Synonyms: 1,3,5-Tribromo-2-methylbenzene; 2,4,6-tribromotoluene; 2,4,6-Tribromotoluene; 2-Methyl-1,3,5-tribromobenzene; 2,4,6-Tribromotoluene 98%; 2,4,6-三溴甲苯

Database IDs

• CAS Number: 6320-40-7
• EC Number: 228-672-2
• MDL Number: MFCD00013527
• Beilstein Number: 2359313
• PubChem SID: 24880235; 162076846
• PubChem CID: 33916

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.792925
• LogD (pH = 7.4): 4.792925
• Log P: 4.792925
• Molar Refractivity: 53.9676 cm^3
• Polarizability: 21.060577 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-70°C; 67-70°C; 68-71 °C(lit.)
• Boiling Point: 290°C; 290°C
• Density: 2.479

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%; 98+%
• Linear Formula: Br3C6H2CH3