1-bromo-3-(1,1-diethoxyethyl)benzene

• ChemBase ID: 296852
• Molecular Formular: C12H17BrO2
• Molecular Mass: 273.16618
• Monoisotopic Mass: 272.04119178
• SMILES: CCOC(C)(c1cccc(c1)Br)OCC
• Canonical SMILES: CCOC(c1cccc(c1)Br)(OCC)C
• InChI: InChI=1S/C12H17BrO2/c1-4-14-12(3,15-5-2)10-7-6-8-11(13)9-10/h6-9H,4-5H2,1-3H3
• InChIKey: XKQAVDMOLWVSRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(1,1-diethoxyethyl)benzene
• IUPAC Traditional name: 1-bromo-3-(1,1-diethoxyethyl)benzene
• Synonyms: 3'-Bromoacetophenone diethyl ketal; 3'-溴苯乙酮二乙基缩酮

Database IDs

• CAS Number: 480439-43-8
• MDL Number: MFCD14636457
• PubChem SID: 180682383
• PubChem CID: 73995132

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8583565
• LogD (pH = 7.4): 3.8583565
• Log P: 3.8583565
• Molar Refractivity: 65.548 cm^3
• Polarizability: 25.502579 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 96%, stab. with Potassium carbonate