2-(6-cyano-2H-1,3-benzodioxol-5-yl)acetic acid

• ChemBase ID: 61578
• Molecular Formular: C10H7NO4
• Molecular Mass: 205.16688
• Monoisotopic Mass: 205.03750771
• SMILES: c1(c(C#N)cc2c(c1)OCO2)CC(=O)O
• Canonical SMILES: N#Cc1cc2OCOc2cc1CC(=O)O
• InChI: InChI=1S/C10H7NO4/c11-4-7-2-9-8(14-5-15-9)1-6(7)3-10(12)13/h1-2H,3,5H2,(H,12,13)
• InChIKey: GPLFNXWWTHGVKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-cyano-2H-1,3-benzodioxol-5-yl)acetic acid
• IUPAC Traditional name: (6-cyano-2H-1,3-benzodioxol-5-yl)acetic acid
• Synonyms: 2-(6-Cyano-2H-1,3-benzodioxol-5-yl)acetic acid

Database IDs

• MDL Number: MFCD19686130
• PubChem SID: 162027319
• PubChem CID: 10703411

CALCULATED PROPERTIES

• Acid pKa: 1.6009792
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.284769
• LogD (pH = 7.4): -2.436816
• Log P: 1.0903238
• Molar Refractivity: 48.8541 cm^3
• Polarizability: 18.918264 Å^3
• Polar Surface Area: 79.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 (dec) °C; 230°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%