1-bromo-2,3-dimethylbenzene

• ChemBase ID: 75218
• Molecular Formular: C8H9Br
• Molecular Mass: 185.06106
• Monoisotopic Mass: 183.98876229
• SMILES: Brc1cccc(c1C)C
• Canonical SMILES: Cc1c(C)cccc1Br
• InChI: InChI=1S/C8H9Br/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3
• InChIKey: WLPXNBYWDDYJTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 576-23-8
• EC Number: 209-398-2
• MDL Number: MFCD00000069
• Beilstein Number: 2077312
• PubChem SID: 24891945; 162040136
• PubChem CID: 68472

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: 16.584223 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 212-214°C; 212-214°C; 214 °C(lit.)
• Flash Point: 176 °F; 80 °C; 80°C; 80°C(176°F)
• Density: 1.365; 1.365 g/mL at 25 °C(lit.)
• Refractive Index: 1.56; 1.5600; n20/D 1.560(lit.)
• Hydrophobicity(logP): 3.953

Safety Information

• Storage Warning: Irritant/Light Sensitive
• 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: 否
• 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%; 98%; 99%
• Linear Formula: (CH3)2C6H3Br

DETAILS

MP Biomedicals - 05211310

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B83789

Packaging
5, 25 g in glass bottle