5-bromo-2-ethoxybenzonitrile

• ChemBase ID: 37190
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: c1cc(c(cc1Br)C#N)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)Br
• InChI: InChI=1S/C9H8BrNO/c1-2-12-9-4-3-8(10)5-7(9)6-11/h3-5H,2H2,1H3
• InChIKey: RNRDIQJUDTUNEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-ethoxybenzonitrile
• IUPAC Traditional name: 5-bromo-2-ethoxybenzonitrile
• Synonyms: 5-Bromo-2-ethoxybenzonitrile; 5-Bromo-2-ethoxybenzonitrile; 5-溴-2-乙氧基苯甲腈

Database IDs

• CAS Number: 279263-03-5
• MDL Number: MFCD02257397
• PubChem SID: 161000497
• PubChem CID: 1228878

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7972314
• LogD (pH = 7.4): 2.7972314
• Log P: 2.7972314
• Molar Refractivity: 50.6142 cm^3
• Polarizability: 19.333643 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.26

Safety Information

• Storage Warning: IRRITANT
• 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: false; 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%