(2E)-3-(7-chloro-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid

• ChemBase ID: 248177
• Molecular Formular: C10H7ClO4
• Molecular Mass: 226.61318
• Monoisotopic Mass: 226.00328638
• SMILES: c12c(OCO2)cc(/C=C/C(=O)O)cc1Cl
• Canonical SMILES: OC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
• InChI: InChI=1S/C10H7ClO4/c11-7-3-6(1-2-9(12)13)4-8-10(7)15-5-14-8/h1-4H,5H2,(H,12,13)/b2-1+
• InChIKey: JVQAFDBYQZAWNY-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(7-chloro-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(7-chloro-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(7-chloro-1,3-benzodioxol-5-yl)acrylic acid

Database IDs

• MDL Number: MFCD06655516
• PubChem SID: 164304087
• PubChem CID: 6235473

CALCULATED PROPERTIES

• Acid pKa: 3.2743876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15623161
• LogD (pH = 7.4): -1.0680362
• Log P: 2.3633645
• Molar Refractivity: 53.6316 cm^3
• Polarizability: 20.66417 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 2.589

Product Information

• Purity: 95%