4-chloro-3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 311346
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: n1(c2cc(C(=O)O)ccc2Cl)c(ccc1C)C
• Canonical SMILES: Clc1ccc(cc1n1c(C)ccc1C)C(=O)O
• InChI: InChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)12-7-10(13(16)17)5-6-11(12)14/h3-7H,1-2H3,(H,16,17)
• InChIKey: RDTROARYSPBJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 4-chloro-3-(2,5-dimethylpyrrol-1-yl)benzoic acid
• Synonyms: 4-chloro-3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid

Database IDs

• CAS Number: 26165-62-8
• MDL Number: MFCD01762487

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0704992
• LogD (pH = 7.4): 0.42724168
• Log P: 3.5955148
• Molar Refractivity: 78.1708 cm^3
• Polarizability: 26.044071 Å^3
• Polar Surface Area: 42.23 Å^2