1,2,4-tribromo-5-methylbenzene

• ChemBase ID: 38380
• Molecular Formular: C7H5Br3
• Molecular Mass: 328.8266
• Monoisotopic Mass: 325.79413616
• SMILES: Cc1c(Br)cc(Br)c(Br)c1
• Canonical SMILES: Brc1cc(Br)c(cc1C)Br
• InChI: InChI=1S/C7H5Br3/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,1H3
• InChIKey: KZZJNNUPNNBCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-tribromo-5-methylbenzene
• IUPAC Traditional name: 1,2,4-tribromo-5-methylbenzene
• Synonyms: 1,2,4-Tribromo-5-methylbenzene; 2,4,5-Tribromotoluene; 2,4,5-Tribromotoluene; 2,4,5-三溴甲苯

Database IDs

• CAS Number: 3278-88-4
• MDL Number: MFCD00052984
• PubChem SID: 161001687
• PubChem CID: 137875

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: 21.064203 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-115°C; 112-115°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97+%; 98%