(2E)-3-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid

• ChemBase ID: 249547
• Molecular Formular: C12H11ClO4
• Molecular Mass: 254.66634
• Monoisotopic Mass: 254.03458651
• SMILES: c12c(cc(/C=C/C(=O)O)cc1Cl)OCCCO2
• Canonical SMILES: OC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2
• InChI: InChI=1S/C12H11ClO4/c13-9-6-8(2-3-11(14)15)7-10-12(9)17-5-1-4-16-10/h2-3,6-7H,1,4-5H2,(H,14,15)/b3-2+
• InChIKey: HQPPUVMGHBRVRO-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acrylic acid

Database IDs

• MDL Number: MFCD06655897
• PubChem SID: 164305457
• PubChem CID: 6235491

CALCULATED PROPERTIES

• Acid pKa: 3.58757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40587685
• LogD (pH = 7.4): -1.0341136
• Log P: 2.3132231
• Molar Refractivity: 63.6875 cm^3
• Polarizability: 24.311983 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.107

Product Information

• Purity: 95%