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Home > Nitro Compounds > 129229-78-3
129229-78-3 | Benzoic acid, 5-nitro-2-(phenoxymethyl)-
CAS No: 129229-78-3 Catalog No: AG000YZG MDL No:
Product Description
Catalog Number:
AG000YZG
Chemical Name:
Benzoic acid, 5-nitro-2-(phenoxymethyl)-
CAS Number:
129229-78-3
Molecular Formula:
C14H11NO5
Molecular Weight:
273.2408
IUPAC Name:
5-nitro-2-(phenoxymethyl)benzoic acid
InChI:
InChI=1S/C14H11NO5/c16-14(17)13-8-11(15(18)19)7-6-10(13)9-20-12-4-2-1-3-5-12/h1-8H,9H2,(H,16,17)
InChI Key:
MPKXUQQFQFDHRB-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(ccc1COc1ccccc1)[N+](=O)[O-]
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
273.064g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
273.244g/mol
Monoisotopic Mass:
273.064g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
92.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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