1-bromo-4-(1,1-diethoxyethyl)benzene

• ChemBase ID: 151798
• Molecular Formular: C12H17BrO2
• Molecular Mass: 273.16618
• Monoisotopic Mass: 272.04119178
• SMILES: CCOC(C)(c1ccc(cc1)Br)OCC
• Canonical SMILES: CCOC(c1ccc(cc1)Br)(OCC)C
• InChI: InChI=1S/C12H17BrO2/c1-4-14-12(3,15-5-2)10-6-8-11(13)9-7-10/h6-9H,4-5H2,1-3H3
• InChIKey: KFGZPBKZYURLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(1,1-diethoxyethyl)benzene
• IUPAC Traditional name: 1-bromo-4-(1,1-diethoxyethyl)benzene
• Synonyms: 4-Bromoacetophenone diethyl ketal; 4-溴乙酰苯二乙基缩酮

Database IDs

• CAS Number: 61390-40-7
• MDL Number: MFCD08276751
• PubChem SID: 162245944; 24880451
• PubChem CID: 15322916

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: 25.502546 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-22 °C(lit.)
• Boiling Point: 108-109 °C/5 mmHg(lit.)
• Flash Point: 149 °F; 65 °C
• Density: 1.245 g/mL at 25 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%
• Linear Formula: BrC6H4C(OC2H5)2CH3

DETAILS

Sigma Aldrich - 568597

Packaging
5 mL in glass bottle