4-bromo-1-chloro-2-ethylbenzene

• ChemBase ID: 88896
• Molecular Formular: C8H8BrCl
• Molecular Mass: 219.50612
• Monoisotopic Mass: 217.94978994
• SMILES: Clc1c(cc(cc1)Br)CC
• Canonical SMILES: CCc1cc(Br)ccc1Cl
• InChI: InChI=1S/C8H8BrCl/c1-2-6-5-7(9)3-4-8(6)10/h3-5H,2H2,1H3
• InChIKey: ILQNJGBEXZUYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-chloro-2-ethylbenzene
• IUPAC Traditional name: 4-bromo-1-chloro-2-ethylbenzene
• Synonyms: 4-Bromo-1-chloro-2-ethylbenzene; 4-Bromo-1-chloro-2-ethylbenzene; 4-溴-1-氯-2-乙基苯

Database IDs

• CAS Number: 289039-22-1
• MDL Number: MFCD00672954
• PubChem SID: 162075793
• PubChem CID: 44119401

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3040333
• LogD (pH = 7.4): 4.3040333
• Log P: 4.3040333
• Molar Refractivity: 48.1278 cm^3
• Polarizability: 18.606436 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%