4-bromo-1,2-dimethylbenzene

• ChemBase ID: 74925
• Molecular Formular: C8H9Br
• Molecular Mass: 185.06106
• Monoisotopic Mass: 183.98876229
• SMILES: Brc1cc(c(cc1)C)C
• Canonical SMILES: Brc1ccc(c(c1)C)C
• InChI: InChI=1S/C8H9Br/c1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3
• InChIKey: QOGHRLGTXVMRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,2-dimethylbenzene
• IUPAC Traditional name: benzene, 4-bromo-1,2-dimethyl-
• Synonyms: 4-Bromo-o-xylene; 4-Bromo-1,2-dimethylbenzene; 1-Bromo-3,4-dimethylbenzene; 4-Bromo-1,2-dimethylbenzene; 4-Bromo-1,2-dimethylbenzene; 3,4-Dimethylbromobenzene; 4-Bromo-o-xylene; 4-溴-邻二甲苯; 4-溴-1,2-二甲苯; 4-溴邻二甲苯

Database IDs

• CAS Number: 583-71-1
• EC Number: 209-518-3
• MDL Number: MFCD00000086
• Beilstein Number: 2040354
• PubChem SID: 24891946; 162039843
• PubChem CID: 68504

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: 16.58285 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 214-215°C; 215 °C(lit.)
• Flash Point: 176 °F; 78°C(172°F); 80 °C
• Density: 1.37 g/mL at 25 °C(lit.); 1.370
• Refractive Index: 1.5560; n20/D 1.555(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: CY9020400
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 1701
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 22-36/37/38-50/53; 36/37/38
• Safety Statements: 26-37; 26-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H400; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1701 6.1/PG 2

Product Information

• Purity: 70%; 95%; 97%; 98%
• Linear Formula: (CH3)2C6H3Br

DETAILS

Sigma Aldrich - B83800

Other Notes
remainder 3-bromo-o-xylene
Packaging
5, 100 g in glass bottle