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130581-93-0 | Benzoic acid, 4-(hydroxymethyl)-3-nitro-, 2,4,5-trichlorophenyl ester
CAS No: 130581-93-0 Catalog No: AG000UON MDL No:
Product Description
Catalog Number:
AG000UON
Chemical Name:
Benzoic acid, 4-(hydroxymethyl)-3-nitro-, 2,4,5-trichlorophenyl ester
CAS Number:
130581-93-0
Molecular Formula:
C14H8Cl3NO5
Molecular Weight:
376.5760
IUPAC Name:
(2,4,5-trichlorophenyl) 4-(hydroxymethyl)-3-nitrobenzoate
InChI:
InChI=1S/C14H8Cl3NO5/c15-9-4-11(17)13(5-10(9)16)23-14(20)7-1-2-8(6-19)12(3-7)18(21)22/h1-5,19H,6H2
InChI Key:
OEOOZPHQSPNDSM-UHFFFAOYSA-N
SMILES:
OCc1ccc(cc1[N+](=O)[O-])C(=O)Oc1cc(Cl)c(cc1Cl)Cl
Properties
Complexity:
447
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
374.947g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
376.57g/mol
Monoisotopic Mass:
374.947g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
92.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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