m-Cyanophenylglyoxal hydrate

Base Information

• Chemical Name: m-Cyanophenylglyoxal hydrate
• CAS No.: 1071555-51-5
• Molecular Formula: C9H7NO3
• Molecular Weight: 177.15678
• DSSTox Substance ID: DTXSID80704413
• Mol file: 1071555-51-5.mol

Synonyms:m-Cyanophenylglyoxal hydrate;1071555-51-5;3-oxaldehydoylbenzonitrile;hydrate;3-(2-OXOACETYL)BENZONITRILE HYDRATE;DTXSID80704413;3-(Oxoacetyl)benzonitrile--water (1/1);FT-0736039

Chemical Property of m-Cyanophenylglyoxal hydrate

Chemical Property:

• Melting Point: 54-57 °C
• PSA: 67.16000
• LogP: 0.87558
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 177.042593085
• Heavy Atom Count: 13
• Complexity: 238

Purity/Quality:

95% ^*data from raw suppliers

3-(2-OXO-ACETYL)-BENZONITRILE HYDRATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(=O)C=O)C#N.O