1,2-dibromo-4-methylbenzene

• ChemBase ID: 52362
• Molecular Formular: C7H6Br2
• Molecular Mass: 249.93054
• Monoisotopic Mass: 247.88362419
• SMILES: c1(cc(c(cc1)Br)Br)C
• Canonical SMILES: Cc1ccc(c(c1)Br)Br
• InChI: InChI=1S/C7H6Br2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3
• InChIKey: LDCPXNOCWDGYIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-4-methylbenzene
• IUPAC Traditional name: 1,2-dibromo-4-methylbenzene
• Synonyms: 3,4-Dibromotoluene; 1,2-Dibromo-4-methylbenzene; 3,4-Dibromotoluene; 3,4-二溴甲苯

Database IDs

• CAS Number: 60956-23-2
• MDL Number: MFCD00079744
• Beilstein Number: 1931706
• PubChem SID: 162057125
• PubChem CID: 34679

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0241723
• LogD (pH = 7.4): 4.0241723
• Log P: 4.0241723
• Molar Refractivity: 46.3448 cm^3
• Polarizability: 17.889143 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -10°C
• Boiling Point: 112°C/20mm; 251°C
• Flash Point: >110 °C; >230 °F; 116°C(241°F)
• Density: 1.807 g/mL at 25 °C; 1.83; 1.850
• Refractive Index: 1.6000; n20/D 1.600

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338

Product Information

• Purity: 97%; 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C7H6Br2

DETAILS

Sigma Aldrich - 716561

Packaging
5 g in glass bottle