3-bromo-4,5-dimethoxybenzonitrile

• ChemBase ID: 297527
• Molecular Formular: C9H8BrNO2
• Molecular Mass: 242.06932
• Monoisotopic Mass: 240.9738405
• SMILES: COc1cc(cc(c1OC)Br)C#N
• Canonical SMILES: COc1cc(C#N)cc(c1OC)Br
• InChI: InChI=1S/C9H8BrNO2/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-4H,1-2H3
• InChIKey: PTCVIEQABWPBTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4,5-dimethoxybenzonitrile
• IUPAC Traditional name: 3-bromo-4,5-dimethoxybenzonitrile
• Synonyms: 3-Bromo-4,5-dimethoxybenzonitrile; 3-溴-4,5-二甲氧基苯甲腈

Database IDs

• CAS Number: 781654-31-7
• MDL Number: MFCD02256494
• PubChem SID: 180683058
• PubChem CID: 735526

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.282752
• LogD (pH = 7.4): 2.282752
• Log P: 2.282752
• Molar Refractivity: 52.3288 cm^3
• Polarizability: 20.092974 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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: 98%