3-[(2,4-dichlorophenyl)methoxy]thiophene-2-carboxylic acid

• ChemBase ID: 40614
• Molecular Formular: C12H8Cl2O3S
• Molecular Mass: 303.16112
• Monoisotopic Mass: 301.95712048
• SMILES: c1(c(ccs1)OCc1c(cc(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)COc1ccsc1C(=O)O
• InChI: InChI=1S/C12H8Cl2O3S/c13-8-2-1-7(9(14)5-8)6-17-10-3-4-18-11(10)12(15)16/h1-5H,6H2,(H,15,16)
• InChIKey: SVSXLWLNEZRAIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dichlorophenyl)methoxy]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[(2,4-dichlorophenyl)methoxy]thiophene-2-carboxylic acid
• Synonyms: 3-[(2,4-dichlorobenzyl)oxy]-2-thiophenecarboxylic acid; 3-[(2,4-Dichlorobenzyl)oxy]-2-thiophene-carboxylic acid

Database IDs

• MDL Number: MFCD00215181
• PubChem SID: 162045377
• PubChem CID: 2764221

CALCULATED PROPERTIES

• Acid pKa: 4.0774403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8833117
• LogD (pH = 7.4): 1.205618
• Log P: 4.318601
• Molar Refractivity: 70.8895 cm^3
• Polarizability: 27.328802 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 °C; 199°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%