4-bromo-1-chloro-2-methylbenzene

• ChemBase ID: 6839
• Molecular Formular: C7H6BrCl
• Molecular Mass: 205.47954
• Monoisotopic Mass: 203.93413987
• SMILES: c1(ccc(c(c1)C)Cl)Br
• Canonical SMILES: Brc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C7H6BrCl/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
• InChIKey: OZFQMHJKAODEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-chloro-2-methylbenzene
• IUPAC Traditional name: 4-bromo-1-chloro-2-methylbenzene
• Synonyms: 5-Bromo-2-chlorotoluene; 4-Bromo-1-chloro-2-methylbenzene; 5-Bromo-2-chlorotoluene; 4-Bromo-1-chloro-2-methylbenzene; 5-溴-2-氯甲苯

Database IDs

• CAS Number: 54932-72-8
• MDL Number: MFCD00018503
• Beilstein Number: 3234896
• PubChem SID: 160970146; 24873587
• PubChem CID: 609899

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: 16.796583 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-117°C/20mm; 90-93°C/10mm; 90-93°C/10mm; 98-100 °C/25 mmHg(lit.)
• Flash Point: >110 °C; >230 °F; 96°C; 96°C(205°F)
• Density: 1.53; 1.549; 1.55 g/mL at 25 °C(lit.)
• Refractive Index: 1.5745; n20/D 1.575(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

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

DETAILS

MP Biomedicals - 05202343

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 516791

Packaging
5 g in glass bottle