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20876-31-7 | BENZENEACETIC ACID, 3-METHOXY-2-NITRO-
CAS No: 20876-31-7 Catalog No: AG002JV4 MDL No:
Product Description
Catalog Number:
AG002JV4
Chemical Name:
BENZENEACETIC ACID, 3-METHOXY-2-NITRO-
CAS Number:
20876-31-7
Molecular Formula:
C9H9NO5
Molecular Weight:
211.1715
IUPAC Name:
2-(3-methoxy-2-nitrophenyl)acetic acid
InChI:
InChI=1S/C9H9NO5/c1-15-7-4-2-3-6(5-8(11)12)9(7)10(13)14/h2-4H,5H2,1H3,(H,11,12)
InChI Key:
DWCSLSQNQCMBLA-UHFFFAOYSA-N
SMILES:
COc1cccc(c1[N+](=O)[O-])CC(=O)O
Properties
Complexity:
249
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.048g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
211.173g/mol
Monoisotopic Mass:
211.048g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
92.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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