3-bromo-5-ethoxy-4-hydroxybenzonitrile

• ChemBase ID: 234473
• Molecular Formular: C9H8BrNO2
• Molecular Mass: 242.06932
• Monoisotopic Mass: 240.9738405
• SMILES: c1(c(cc(C#N)cc1OCC)Br)O
• Canonical SMILES: CCOc1cc(C#N)cc(c1O)Br
• InChI: InChI=1S/C9H8BrNO2/c1-2-13-8-4-6(5-11)3-7(10)9(8)12/h3-4,12H,2H2,1H3
• InChIKey: LJCGZWYWRSRSMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 330462-57-2
• MDL Number: MFCD01123035
• PubChem SID: 164290383
• PubChem CID: 2063734

CALCULATED PROPERTIES

• Acid pKa: 6.980785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4796596
• LogD (pH = 7.4): 1.9434316
• Log P: 2.493666
• Molar Refractivity: 52.5951 cm^3
• Polarizability: 20.02812 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.616

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: 95%; 98%