3-bromo-5-methoxy-4-(propan-2-yloxy)benzonitrile

• ChemBase ID: 37195
• Molecular Formular: C11H12BrNO2
• Molecular Mass: 270.12248
• Monoisotopic Mass: 269.00514063
• SMILES: c1(c(cc(cc1Br)C#N)OC)OC(C)C
• Canonical SMILES: N#Cc1cc(Br)c(c(c1)OC)OC(C)C
• InChI: InChI=1S/C11H12BrNO2/c1-7(2)15-11-9(12)4-8(6-13)5-10(11)14-3/h4-5,7H,1-3H3
• InChIKey: DNCFZWKSHFLLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methoxy-4-(propan-2-yloxy)benzonitrile
• IUPAC Traditional name: 3-bromo-4-isopropoxy-5-methoxybenzonitrile
• Synonyms: 3-Bromo-4-isopropoxy-5-methoxybenzonitrile; 3-Bromo-4-isopropoxy-5-methoxybenzonitrile; 3-溴-4-异丙氧基-5-甲氧基苯甲腈

Database IDs

• CAS Number: 515848-62-1
• MDL Number: MFCD02256549
• PubChem SID: 161000502
• PubChem CID: 735529

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0561352
• LogD (pH = 7.4): 3.0561352
• Log P: 3.0561352
• Molar Refractivity: 61.4962 cm^3
• Polarizability: 23.715004 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: 98%