3-bromo-5-methoxy-4-propoxybenzonitrile

• ChemBase ID: 37185
• Molecular Formular: C11H12BrNO2
• Molecular Mass: 270.12248
• Monoisotopic Mass: 269.00514063
• SMILES: c1(c(cc(cc1Br)C#N)OC)OCCC
• Canonical SMILES: CCCOc1c(Br)cc(cc1OC)C#N
• InChI: InChI=1S/C11H12BrNO2/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h5-6H,3-4H2,1-2H3
• InChIKey: PLJGWERCISNRNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methoxy-4-propoxybenzonitrile
• IUPAC Traditional name: 3-bromo-5-methoxy-4-propoxybenzonitrile
• Synonyms: 3-Bromo-5-methoxy-4-n-propoxybenzonitrile; 3-Bromo-5-methoxy-4-propoxybenzonitrile; 3-溴-5-甲氧基-4-正丙氧基苯甲腈

Database IDs

• CAS Number: 515848-04-1
• MDL Number: MFCD02256505
• PubChem SID: 161000492
• PubChem CID: 1580095

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1620824
• LogD (pH = 7.4): 3.1620824
• Log P: 3.1620824
• Molar Refractivity: 61.6014 cm^3
• Polarizability: 23.715132 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 4
• 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%