(2E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 234676
• Molecular Formular: C12H13ClO4
• Molecular Mass: 256.68222
• Monoisotopic Mass: 256.05023658
• SMILES: c1(c(cc(/C=C/C(=O)O)cc1OC)Cl)OCC
• Canonical SMILES: CCOc1c(Cl)cc(cc1OC)/C=C/C(=O)O
• InChI: InChI=1S/C12H13ClO4/c1-3-17-12-9(13)6-8(4-5-11(14)15)7-10(12)16-2/h4-7H,3H2,1-2H3,(H,14,15)/b5-4+
• InChIKey: DHDNBQOBTHKYFY-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)acrylic acid

Database IDs

• MDL Number: MFCD02256342
• PubChem SID: 164290586
• PubChem CID: 2120071

CALCULATED PROPERTIES

• Acid pKa: 3.5261269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8150536
• LogD (pH = 7.4): -0.58582073
• Log P: 2.7815964
• Molar Refractivity: 65.5397 cm^3
• Polarizability: 25.023016 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.981

Product Information

• Purity: 95%