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824948-26-7 | Benzoic acid, 3-(2-chloroethyl)-6-hydroxy-2,4,5-trimethyl-, methyl ester
CAS No: 824948-26-7 Catalog No: AG005050 MDL No:
Product Description
Catalog Number:
AG005050
Chemical Name:
Benzoic acid, 3-(2-chloroethyl)-6-hydroxy-2,4,5-trimethyl-, methyl ester
CAS Number:
824948-26-7
Molecular Formula:
C13H17ClO3
Molecular Weight:
256.7253
IUPAC Name:
methyl 5-(2-chloroethyl)-2-hydroxy-3,4,6-trimethylbenzoate
InChI:
InChI=1S/C13H17ClO3/c1-7-8(2)12(15)11(13(16)17-4)9(3)10(7)5-6-14/h15H,5-6H2,1-4H3
InChI Key:
JTIFLTSYMLRLOE-UHFFFAOYSA-N
SMILES:
ClCCc1c(C)c(C(=O)OC)c(c(c1C)C)O
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.087g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
256.726g/mol
Monoisotopic Mass:
256.087g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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