methyl 2,4-dicyanobenzoate

• ChemBase ID: 65813
• Molecular Formular: C10H6N2O2
• Molecular Mass: 186.16684
• Monoisotopic Mass: 186.04292744
• SMILES: c1(ccc(c(c1)C#N)C(=O)OC)C#N
• Canonical SMILES: COC(=O)c1ccc(cc1C#N)C#N
• InChI: InChI=1S/C10H6N2O2/c1-14-10(13)9-3-2-7(5-11)4-8(9)6-12/h2-4H,1H3
• InChIKey: BFYWDZMBOCCUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dicyanobenzoate
• IUPAC Traditional name: methyl 2,4-dicyanobenzoate
• Synonyms: Methyl 2,4-dicyanobenzoate

Database IDs

• CAS Number: 58331-99-0
• MDL Number: MFCD22199275
• PubChem SID: 162031552
• PubChem CID: 71299188

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6889151
• LogD (pH = 7.4): 1.6889151
• Log P: 1.6889151
• Molar Refractivity: 49.5265 cm^3
• Polarizability: 18.433853 Å^3
• Polar Surface Area: 73.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%