2-bromo-1,4-dimethylbenzene

• ChemBase ID: 69861
• Molecular Formular: C8H9Br
• Molecular Mass: 185.06106
• Monoisotopic Mass: 183.98876229
• SMILES: c1(c(ccc(c1)C)C)Br
• Canonical SMILES: Cc1ccc(c(c1)Br)C
• InChI: InChI=1S/C8H9Br/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3
• InChIKey: QXISTPDUYKNPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,4-dimethylbenzene
• IUPAC Traditional name: benzene, 2-bromo-1,4-dimethyl-
• Synonyms: 1-Bromo-2,5-dimethylbenzene; 2,5-Dimethylbromobenzene; 2-Bromo-p-xylene; 2-Bromo-1,4-dimethylbenzene; 2-Bromo-1,4-dimethylbenzene; 2,5-Dimethylbromobenzene; 2-Bromo-p-xylene; 2-溴-对二甲苯; 2-溴-1,4-二甲苯; 2-溴对二甲苯

Database IDs

• CAS Number: 553-94-6
• EC Number: 209-055-7
• MDL Number: MFCD00000074
• Beilstein Number: 2040350
• PubChem SID: 162035586; 24850203
• PubChem CID: 11121

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.7688413
• Log P: 3.7688413
• Molar Refractivity: 43.7632 cm^3
• Polarizability: 16.583996 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7688413

PROPERTIES

Physical Property

• Melting Point: 9-10 °C(lit.); 9-10°C
• Boiling Point: 199-201 °C(lit.); 199-201°C
• Flash Point: 174.2 °F; 79 °C; 79°C(174°F)
• Density: 1.34 g/mL at 25 °C(lit.); 1.347
• Refractive Index: 1.5510; n20/D 1.550(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-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+%; 97%; 98%; 98+%; 99%
• Linear Formula: (CH3)2C6H3Br

DETAILS

MP Biomedicals - 05202201

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 167266

Packaging
5, 25, 100 g in glass bottle

REFERENCES

• In the presence of sodamide, undergoes displacement by nucleophiles, e.g. the anions of secondary amines, by a benzyne mechanism, to give dialkylamino derivatives in high yield: J. Org. Chem., 48, 4397 (1983).