(2S)-2-(3,4-dichlorophenyl)pent-4-enoic acid

• ChemBase ID: 54987
• Molecular Formular: C11H10Cl2O2
• Molecular Mass: 245.1019
• Monoisotopic Mass: 244.00578492
• SMILES: C(=O)([C@@H](CC=C)c1cc(c(cc1)Cl)Cl)O
• Canonical SMILES: C=CC[C@@H](c1ccc(c(c1)Cl)Cl)C(=O)O
• InChI: InChI=1S/C11H10Cl2O2/c1-2-3-8(11(14)15)7-4-5-9(12)10(13)6-7/h2,4-6,8H,1,3H2,(H,14,15)/t8-/m0/s1
• InChIKey: KPZNUENYSGBIBF-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3,4-dichlorophenyl)pent-4-enoic acid
• IUPAC Traditional name: (2S)-2-(3,4-dichlorophenyl)pent-4-enoic acid
• Synonyms: (S)-2-(3,4-Dichlorophenyl)pent-4-enoic acid

Database IDs

• CAS Number: 147643-57-0
• MDL Number: MFCD19442216
• PubChem SID: 162059750
• PubChem CID: 15261879

CALCULATED PROPERTIES

• Acid pKa: 3.7091017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1572056
• LogD (pH = 7.4): 0.6454355
• Log P: 3.9472191
• Molar Refractivity: 60.7958 cm^3
• Polarizability: 23.614918 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94%