4-bromo-2-chloro-1-methylbenzene

• ChemBase ID: 6840
• Molecular Formular: C7H6BrCl
• Molecular Mass: 205.47954
• Monoisotopic Mass: 203.93413987
• SMILES: c1c(cc(c(c1)C)Cl)Br
• Canonical SMILES: Brc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C7H6BrCl/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3
• InChIKey: LIFMTDJMLRECMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-1-methylbenzene
• IUPAC Traditional name: 4-bromo-2-chloro-1-methylbenzene
• Synonyms: 4-Bromo-2-chloro-1-methylbenzene; 4-Bromo-2-chlorotoluene; 4-Bromo-2-chloro-1-methylbenzene; 4-Bromo-2-chlorotoluene; 4-溴-2-氯甲苯

Database IDs

• CAS Number: 89794-02-5
• EC Number: 000-000-0
• MDL Number: MFCD00060651
• Beilstein Number: 3234853
• PubChem SID: 160970147; 24877623
• PubChem CID: 2735554

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8594644
• LogD (pH = 7.4): 3.8594644
• Log P: 3.8594644
• Molar Refractivity: 43.5268 cm^3
• Polarizability: 16.798388 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123°C/24mm; 212 °C(lit.); 212°C; 212°C
• Flash Point: 104 °C; 104°C; 104°C(219°F); 219.2 °F
• Density: 1.52; 1.538; 1.54 g/mL at 25 °C(lit.)
• Refractive Index: 1.5735; n20/D 1.574(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• 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; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3C6H3(Br)Cl

DETAILS

Sigma Aldrich - 528889

Packaging
25, 100 g in glass bottle