60217-76-7
1-(4-CHLOROPHENYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID
Name1-(4-CHLOROPHENYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID
1Identification
【Name】
1-(4-CHLOROPHENYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID
【CAS】
【MDL】
MFCD00177046
【English Synonyms】
【Formula】
C13 H12 Cl N O2
【MolWeight】
249.696
【Inchi】
InChI=1S/C13H12ClNO2/c1-8-7-12(13(16)17)9(2)15(8)11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H,16,17)
【InChIKey】
InChIKey=CCMUJMMWBQLMFO-UHFFFAOYSA-N
【SMILES】
Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)O
【MOL File】
1-(4-CHLOROPHENYL)-2….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:3
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1-(4-CHLOROPHENYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID.cml