3-bromo-4,5-diethoxybenzonitrile

• ChemBase ID: 239602
• Molecular Formular: C11H12BrNO2
• Molecular Mass: 270.12248
• Monoisotopic Mass: 269.00514063
• SMILES: c1(c(cc(C#N)cc1OCC)Br)OCC
• Canonical SMILES: CCOc1cc(C#N)cc(c1OCC)Br
• InChI: InChI=1S/C11H12BrNO2/c1-3-14-10-6-8(7-13)5-9(12)11(10)15-4-2/h5-6H,3-4H2,1-2H3
• InChIKey: DPLJNTWBXCKJOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4,5-diethoxybenzonitrile
• IUPAC Traditional name: 3-bromo-4,5-diethoxybenzonitrile
• Synonyms: 3-bromo-4,5-diethoxybenzonitrile; 3-Bromo-4,5-diethoxybenzonitrile; 3-溴-4,5-二乙氧基苯甲腈

Database IDs

• CAS Number: 514856-13-4
• MDL Number: MFCD02256587
• PubChem SID: 164295512
• PubChem CID: 4122990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.996368
• LogD (pH = 7.4): 2.996368
• Log P: 2.996368
• Molar Refractivity: 61.826 cm^3
• Polarizability: 23.715 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.261

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 99%