5-bromo-2-(propan-2-yloxy)benzonitrile

• ChemBase ID: 37191
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: c1cc(c(cc1Br)C#N)OC(C)C
• Canonical SMILES: N#Cc1cc(Br)ccc1OC(C)C
• InChI: InChI=1S/C10H10BrNO/c1-7(2)13-10-4-3-9(11)5-8(10)6-12/h3-5,7H,1-2H3
• InChIKey: YRPPYKWHWKFYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(propan-2-yloxy)benzonitrile
• IUPAC Traditional name: 5-bromo-2-isopropoxybenzonitrile
• Synonyms: 5-Bromo-2-isopropoxybenzonitrile; 5-Bromo-2-isopropoxybenzonitrile; 5-溴-2-异丙氧基苯甲腈

Database IDs

• CAS Number: 515832-52-7
• MDL Number: MFCD02257441
• PubChem SID: 161000498
• PubChem CID: 3262494

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2138064
• LogD (pH = 7.4): 3.2138064
• Log P: 3.2138064
• Molar Refractivity: 55.033 cm^3
• Polarizability: 21.148975 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• 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: 97%