3-bromo-4-ethoxy-5-methoxybenzonitrile

• ChemBase ID: 37181
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: c1(c(cc(cc1Br)C#N)OC)OCC
• Canonical SMILES: CCOc1c(Br)cc(cc1OC)C#N
• InChI: InChI=1S/C10H10BrNO2/c1-3-14-10-8(11)4-7(6-12)5-9(10)13-2/h4-5H,3H2,1-2H3
• InChIKey: AMMHOLOYPXBDNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 495396-35-5
• MDL Number: MFCD02256499
• PubChem SID: 161000488
• PubChem CID: 735527

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: 21.901749 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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: 99%