2,4-dibromo-1,3,5-trimethylbenzene

• ChemBase ID: 106948
• Molecular Formular: C9H10Br2
• Molecular Mass: 277.9837
• Monoisotopic Mass: 275.91492432
• SMILES: Cc1cc(C)c(Br)c(C)c1Br
• Canonical SMILES: Cc1cc(C)c(c(c1Br)C)Br
• InChI: InChI=1S/C9H10Br2/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,1-3H3
• InChIKey: CIHJFEWFZJQTFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-1,3,5-trimethylbenzene
• IUPAC Traditional name: 2,4-dibromo-1,3,5-trimethylbenzene
• Synonyms: 2,4-DIBROMOMESITYLENE; 2,4-Dibromomesitylene; 2,4-Dibromo-1,3,5-trimethylbenzene; 2,4-二溴三甲基苯

Database IDs

• CAS Number: 6942-99-0
• EC Number: 230-100-1
• MDL Number: MFCD00013525
• Beilstein Number: 2208246
• PubChem SID: 24893825; 162088317
• PubChem CID: 81368

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0510154
• LogD (pH = 7.4): 5.0510154
• Log P: 5.0510154
• Molar Refractivity: 56.4272 cm^3
• Polarizability: 21.330025 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 58-62°C; 61-63 °C(lit.)
• Boiling Point: 278-279 °C(lit.); 278-279°C

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: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: 1,3,5-(CH3)3C6HBr2

DETAILS

MP Biomedicals - 05201990

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D41651

Packaging
25 g in glass bottle