1,3-dibromo-5-methylbenzene

• ChemBase ID: 38295
• Molecular Formular: C7H6Br2
• Molecular Mass: 249.93054
• Monoisotopic Mass: 247.88362419
• SMILES: c1(Br)cc(C)cc(c1)Br
• Canonical SMILES: Cc1cc(Br)cc(c1)Br
• InChI: InChI=1S/C7H6Br2/c1-5-2-6(8)4-7(9)3-5/h2-4H,1H3
• InChIKey: DPKKOVGCHDUSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-5-methylbenzene
• IUPAC Traditional name: 1,3-dibromo-5-methylbenzene
• Synonyms: 3,5-Dibromotoluene; 1,3-Dibromo-5-methylbenzene; 3,5-Dibromotoluene; 3,5-二溴甲苯

Database IDs

• CAS Number: 1611-92-3; 615-59-8
• MDL Number: MFCD00013528
• Beilstein Number: 1928685
• PubChem SID: 161001602; 24859806
• PubChem CID: 15361

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: 17.884123 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38 °C(lit.); 37-40°C; 37-41°C; 37-41°C
• Boiling Point: 246 °C(lit.); 246°C; 246°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: CH3C6H3Br2

DETAILS

MP Biomedicals - 05221478

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 329681

Packaging
1, 5 g in glass bottle