1-bromo-4-(diethoxymethyl)benzene

• ChemBase ID: 146151
• Molecular Formular: C11H15BrO2
• Molecular Mass: 259.1396
• Monoisotopic Mass: 258.02554172
• SMILES: CCOC(c1ccc(cc1)Br)OCC
• Canonical SMILES: CCOC(c1ccc(cc1)Br)OCC
• InChI: InChI=1S/C11H15BrO2/c1-3-13-11(14-4-2)9-5-7-10(12)8-6-9/h5-8,11H,3-4H2,1-2H3
• InChIKey: BFSNEBVTOODGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(diethoxymethyl)benzene
• IUPAC Traditional name: 1-bromo-4-(diethoxymethyl)benzene
• Synonyms: 1-Bromo-4-(diethoxymethyl)benzene; 4-Bromobenzaldehyde diethyl acetal; 4-Bromo-alpha,alpha-diethoxytoluene; 4-溴苯甲醛二乙缩醛; 4-溴苯甲醛缩乙二醇

Database IDs

• CAS Number: 34421-94-8
• EC Number: 000-000-0
• MDL Number: MFCD01863514
• Beilstein Number: 2448775
• PubChem SID: 162240350; 24871586
• PubChem CID: 688340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6102936
• LogD (pH = 7.4): 3.6102936
• Log P: 3.6102936
• Molar Refractivity: 60.5262 cm^3
• Polarizability: 23.680399 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75 °C/0.2 mmHg(lit.); 99-101°C/1mm
• Flash Point: 104°C(219°F); 105 °C; 221 °F
• Density: 1.274; 1.274 g/mL at 25 °C(lit.)
• Refractive Index: 1.5120; n20/D 1.513(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: BrC6H4CH(OC2H5)2

DETAILS

Sigma Aldrich - 478962

Packaging
10 mL in glass bottle