1-bromo-2,4-dimethylbenzene

• ChemBase ID: 52303
• Molecular Formular: C8H9Br
• Molecular Mass: 185.06106
• Monoisotopic Mass: 183.98876229
• SMILES: Cc1cc(c(cc1)Br)C
• Canonical SMILES: Cc1ccc(c(c1)C)Br
• InChI: InChI=1S/C8H9Br/c1-6-3-4-8(9)7(2)5-6/h3-5H,1-2H3
• InChIKey: YSFLQVNTBBUKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,4-dimethylbenzene
• IUPAC Traditional name: benzene, 1-bromo-2,4-dimethyl-
• Synonyms: 4-Bromo-m-xylene; 4-Bromo-m-xylene; 2,4-Dimethylbromobenzene; 1-Bromo-2,4-dimethylbenzene; 1-Bromo-2,4-dimethylbenzene; 2,4-Dimethylbromobenzene; 4-Bromo-m-xylene; 1-BROMO-2,4-DIMETHYLBENZENE; 4-溴间二甲苯; 1-溴-2,4-二甲苯; 4-溴间二甲苯

Database IDs

• CAS Number: 583-70-0
• EC Number: 209-517-8
• MDL Number: MFCD00000071
• PubChem SID: 162057066; 24891947; 24852690
• PubChem CID: 68503

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7688413
• LogD (pH = 7.4): 3.7688413
• Log P: 3.7688413
• Molar Refractivity: 43.7632 cm^3
• Polarizability: 16.5842 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 212-213°C; 214 °C(lit.); 214°C
• Flash Point: 174.2 °F; 78°C(174°F); 79 °C
• Density: 1.366; 1.37; 1.37 g/mL at 25 °C(lit.)
• Refractive Index: 1.5510; n20/D 1.551(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 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: 97%; 98%
• Grade: technical grade
• Linear Formula: (CH3)2C6H3Br

DETAILS

MP Biomedicals - 05214732

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 211478

Packaging
25, 100 g in glass bottle

Sigma Aldrich - B83827

Other Notes
remainder 2-bromo-m-xylene
Packaging
100 g in glass bottle