2-(2-chloro-4-methoxyphenyl)-3-oxobutanenitrile

• ChemBase ID: 18851
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: C(#N)C(C(=O)C)c1c(cc(cc1)OC)Cl
• Canonical SMILES: N#CC(c1ccc(cc1Cl)OC)C(=O)C
• InChI: InChI=1S/C11H10ClNO2/c1-7(14)10(6-13)9-4-3-8(15-2)5-11(9)12/h3-5,10H,1-2H3
• InChIKey: PBMDCUAGVOXBMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-methoxyphenyl)-3-oxobutanenitrile
• IUPAC Traditional name: 2-(2-chloro-4-methoxyphenyl)-3-oxobutanenitrile
• Synonyms: alpha-Acetyl-2-chloro-4-methoxyphenylacetonitrile; 2-(2-Chloro-4-methoxyphenyl)-3-oxobutyronitrile; 2-(2-Chloro-4-methoxyphenyl)-3-oxobutyronitrile; 2-(2-氯-4-甲氧基苯基)-3-氧代丁腈

Database IDs

• CAS Number: 441060-95-3
• MDL Number: MFCD08445711
• PubChem SID: 160982158
• PubChem CID: 22178154

CALCULATED PROPERTIES

• Acid pKa: 11.304375
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.17962
• LogD (pH = 7.4): 2.1795666
• Log P: 2.1796207
• Molar Refractivity: 57.4557 cm^3
• Polarizability: 22.030458 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C; 84-86°C

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: 95%