methyl 2-(6-cyano-2H-1,3-benzodioxol-5-yl)acetate

• ChemBase ID: 61589
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(c(C#N)cc2c(c1)OCO2)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1cc2OCOc2cc1C#N
• InChI: InChI=1S/C11H9NO4/c1-14-11(13)4-7-2-9-10(16-6-15-9)3-8(7)5-12/h2-3H,4,6H2,1H3
• InChIKey: NITMGLDLDOPWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6-cyano-2H-1,3-benzodioxol-5-yl)acetate
• IUPAC Traditional name: methyl 2-(6-cyano-2H-1,3-benzodioxol-5-yl)acetate
• Synonyms: Methyl 2-(6-cyano-2H-1,3-benzodioxol-5-yl)acetate

Database IDs

• CAS Number: 184042-03-3
• MDL Number: MFCD19686129
• PubChem SID: 162027330
• PubChem CID: 10704083

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2362179
• LogD (pH = 7.4): 1.2362179
• Log P: 1.2362179
• Molar Refractivity: 53.6232 cm^3
• Polarizability: 20.979797 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 sublimed °C; 87°C(sub)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%