3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoic acid

• ChemBase ID: 79324
• Molecular Formular: C11H11ClO4
• Molecular Mass: 242.65564
• Monoisotopic Mass: 242.03458651
• SMILES: Clc1c(ccc(c1OC)OC)/C=C/C(=O)O
• Canonical SMILES: COc1c(OC)ccc(c1Cl)/C=C/C(=O)O
• InChI: InChI=1S/C11H11ClO4/c1-15-8-5-3-7(4-6-9(13)14)10(12)11(8)16-2/h3-6H,1-2H3,(H,13,14)
• InChIKey: JIPTVEJKXDVECY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoic acid; (2E)-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoic acid; (2E)-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoic acid
• Synonyms: 3-(2-Chloro-3,4-dimethoxyphenyl)acrylic acid; 3-(2-Chloro-3,4-dimethoxyphenyl)prop-2-enoic acid; 3-(2-Chloro-3,4-dimethoxyphenyl)cinnamic acid; 3-(2-chloro-3,4-dimethoxyphenyl)acrylic acid; 2-Chloro-3,4-dimethoxycinnamic acid; 2-氯-3,4-二甲氧基肉桂酸

Database IDs

• CAS Number: 99854-17-8
• MDL Number: MFCD00084947
• PubChem SID: 162044087
• PubChem CID: 5708524

CALCULATED PROPERTIES

• Acid pKa: 3.6004927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.529906
• LogD (pH = 7.4): -0.91807914
• Log P: 2.4247885
• Molar Refractivity: 60.7911 cm^3
• Polarizability: 23.200985 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-195°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%; 98+%