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1381944-21-3 | [1,1'-Biphenyl]-3,4'-dicarboxylic acid, 3'-chloro-5-fluoro-, 3,4'-dimethyl ester
CAS No: 1381944-21-3 Catalog No: AG001866 MDL No:MFCD22375067
Product Description
Catalog Number:
AG001866
Chemical Name:
[1,1'-Biphenyl]-3,4'-dicarboxylic acid, 3'-chloro-5-fluoro-, 3,4'-dimethyl ester
CAS Number:
1381944-21-3
Molecular Formula:
C16H12ClFO4
Molecular Weight:
322.7155
MDL Number:
MFCD22375067
IUPAC Name:
methyl 2-chloro-4-(3-fluoro-5-methoxycarbonylphenyl)benzoate
InChI:
InChI=1S/C16H12ClFO4/c1-21-15(19)11-5-10(6-12(18)7-11)9-3-4-13(14(17)8-9)16(20)22-2/h3-8H,1-2H3
InChI Key:
UUJJKQKQZMESAZ-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(F)cc(c1)c1ccc(c(c1)Cl)C(=O)OC
Properties
Complexity:
417
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
322.041g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
322.716g/mol
Monoisotopic Mass:
322.041g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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