3-bromo-5-ethoxy-4-methoxybenzonitrile

• ChemBase ID: 239942
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: c1(c(cc(C#N)cc1OCC)Br)OC
• Canonical SMILES: CCOc1cc(C#N)cc(c1OC)Br
• InChI: InChI=1S/C10H10BrNO2/c1-3-14-9-5-7(6-12)4-8(11)10(9)13-2/h4-5H,3H2,1-2H3
• InChIKey: CFCAZYRKZVCXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-ethoxy-4-methoxybenzonitrile
• IUPAC Traditional name: 3-bromo-5-ethoxy-4-methoxybenzonitrile
• Synonyms: 3-Bromo-5-ethoxy-4-methoxybenzonitrile; 3-bromo-5-ethoxy-4-methoxybenzonitrile; 3-溴-5-乙氧基-4-甲氧基苯甲腈

Database IDs

• CAS Number: 515831-52-4
• MDL Number: MFCD02256583
• PubChem SID: 164295852
• PubChem CID: 4532814

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.63956
• LogD (pH = 7.4): 2.63956
• Log P: 2.63956
• Molar Refractivity: 57.0774 cm^3
• Polarizability: 21.901743 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.732

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%