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Home > Nitro Compounds > 88071-93-6
88071-93-6 | Benzoic acid, 3-nitro-4-(phenoxymethyl)-, methyl ester
CAS No: 88071-93-6 Catalog No: AG004HUP MDL No:
Product Description
Catalog Number:
AG004HUP
Chemical Name:
Benzoic acid, 3-nitro-4-(phenoxymethyl)-, methyl ester
CAS Number:
88071-93-6
Molecular Formula:
C15H13NO5
Molecular Weight:
287.2674
IUPAC Name:
methyl 3-nitro-4-(phenoxymethyl)benzoate
InChI:
InChI=1S/C15H13NO5/c1-20-15(17)11-7-8-12(14(9-11)16(18)19)10-21-13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChI Key:
BUAOQAVDTIALBG-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)[N+](=O)[O-])COc1ccccc1
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
287.079g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
287.271g/mol
Monoisotopic Mass:
287.079g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
81.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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