Home Nitro Compounds 861593-27-3
861593-27-3,MFCD08690069
Catalog No.:AA003HPY
861593-27-3 | 2-Nitro-isophthalic acid monomethyl ester
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250mg
97%
in stock  
$46.00   $32.00
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1g
97%
in stock  
$115.00   $80.00
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5g
97%
in stock  
$358.00   $250.00
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10g
98%
in stock  
$715.00   $500.00
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Technical Information
Catalog Number:
AA003HPY
Chemical Name:
2-Nitro-isophthalic acid monomethyl ester
CAS Number:
861593-27-3
Molecular Formula:
C9H7NO6
Molecular Weight:
225.1550
MDL Number:
MFCD08690069
IUPAC Name:
3-methoxycarbonyl-2-nitrobenzoic acid
InChI:
InChI=1S/C9H7NO6/c1-16-9(13)6-4-2-3-5(8(11)12)7(6)10(14)15/h2-4H,1H3,(H,11,12)
InChI Key:
NUULGBPUCNUUQD-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1[N+](=O)[O-])C(=O)O
Properties
Computed Properties
 
Complexity:
310  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.027g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
225.156g/mol
Monoisotopic Mass:
225.027g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1  

Synonyms
 
861593-27-3 
3-(Methoxycarbonyl)-2-nitrobenzoic acid 
5595AJ 
MFCD08690069 
ZINC14985561 
3-methoxycarbonyl-2-nitrobenzoic acid 
AKOS015904004 
TRA0027142 
AJ-66352 
DS-18097 
SY010916 
AX8077729 
2-Nitroisophthalic Acid Monomethyl Ester 
TC-307141 
CS-0040704 
Z-4095 
MFCD08690069 (97+%) 
I14-17743 
1,3-Benzenedicarboxylicacid, 2-nitro-, 1-methyl ester 
C9H7NO6 
884494-74-0 
AK-85706 
2-Nitro-Isophthalic acid monomethyl ester 
SCHEMBL6551228 
CTK5F6324 
KS-00000CML 
DTXSID50646614 
2-NitroisophthalicAcidMonomethylEster 
Literature
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