(2E)-3-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid

• ChemBase ID: 244743
• Molecular Formular: C11H9ClO4
• Molecular Mass: 240.63976
• Monoisotopic Mass: 240.01893645
• SMILES: c12c(cc(/C=C/C(=O)O)cc1Cl)OCCO2
• Canonical SMILES: OC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2
• InChI: InChI=1S/C11H9ClO4/c12-8-5-7(1-2-10(13)14)6-9-11(8)16-4-3-15-9/h1-2,5-6H,3-4H2,(H,13,14)/b2-1+
• InChIKey: JNDFDEZJZXAHBU-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acrylic acid

Database IDs

• MDL Number: MFCD06382851
• PubChem SID: 164300653
• PubChem CID: 6235455

CALCULATED PROPERTIES

• Acid pKa: 3.4515584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21506959
• LogD (pH = 7.4): -1.1360315
• Log P: 2.2532635
• Molar Refractivity: 58.8221 cm^3
• Polarizability: 22.487257 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 2.947

Product Information

• Purity: 95%