1-bromo-3-ethylbenzene

• ChemBase ID: 86986
• Molecular Formular: C8H9Br
• Molecular Mass: 185.06106
• Monoisotopic Mass: 183.98876229
• SMILES: Brc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)Br
• InChI: InChI=1S/C8H9Br/c1-2-7-4-3-5-8(9)6-7/h3-6H,2H2,1H3
• InChIKey: ZRFJYAZQMFCUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-ethylbenzene
• IUPAC Traditional name: 1-bromo-3-ethylbenzene
• Synonyms: 1-Bromo-3-ethylbenzene; 3-Ethylbromobenzene; 1-bromo-3-ethylbenzene; 3-Ethylbromobenzene; 1-Bromo-3-ethylbenzene; 1-溴-3-乙基苯

Database IDs

• CAS Number: 2725-82-8
• MDL Number: MFCD00156128
• PubChem SID: 162074102
• PubChem CID: 123170

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6999886
• LogD (pH = 7.4): 3.6999886
• Log P: 3.6999886
• Molar Refractivity: 43.323 cm^3
• Polarizability: 16.654518 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78°C/10mm; 76-78°C/10mm
• Density: 1.3493
• Hydrophobicity(logP): 4.033

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: 95%; 95+%; 97%; 98%