methyl 2,5-dicyanobenzoate

• ChemBase ID: 65854
• Molecular Formular: C10H6N2O2
• Molecular Mass: 186.16684
• Monoisotopic Mass: 186.04292744
• SMILES: c1(ccc(c(c1)C(=O)OC)C#N)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)C(=O)OC)C#N
• InChI: InChI=1S/C10H6N2O2/c1-14-10(13)9-4-7(5-11)2-3-8(9)6-12/h2-4H,1H3
• InChIKey: BVUXZERFSVCPBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-dicyanobenzoate
• IUPAC Traditional name: methyl 2,5-dicyanobenzoate
• Synonyms: Methyl 2,5-dicyanobenzoate

Database IDs

• CAS Number: 714237-94-2
• MDL Number: MFCD11110633
• PubChem SID: 162031593
• PubChem CID: 55265620

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: 18.433407 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%