Home Nitro Compounds 113882-33-0
113882-33-0,MFCD00129754
Catalog No.:AA0009X8
113882-33-0 | 3-Methyl-5-nitrobenzoic acid
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1g
95%
in stock  
$32.00   $22.00
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25g
98%
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$680.00   $476.00
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Technical Information
Catalog Number:
AA0009X8
Chemical Name:
3-Methyl-5-nitrobenzoic acid
CAS Number:
113882-33-0
Molecular Formula:
C8H7NO4
Molecular Weight:
181.1455
MDL Number:
MFCD00129754
IUPAC Name:
3-methyl-5-nitrobenzoic acid
InChI:
InChI=1S/C8H7NO4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)
InChI Key:
XAPRFOJQNGFJSZ-UHFFFAOYSA-N
SMILES:
Cc1cc(cc(c1)C(=O)O)[N+](=O)[O-]
Properties
Computed Properties
 
Complexity:
223  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.038g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
181.147g/mol
Monoisotopic Mass:
181.038g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6  

Synonyms
 
3-methyl-5-nitrobenzoic acid 
113882-33-0 
BCP24527 
KS-00000YW6 
ANW-49345 
CL8094 
MFCD00129754 
ZINC35333705 
AKOS009487312 
AB03662 
GS-4027 
MCULE-4388952824 
Benzoic acid, 3-methyl-5-nitro- 
AJ-91336 
AK-65083 
BR-65083 
SC-48983 
AB0034851 
RT-002136 
ST2410784 
4CH-010841 
X9074 
EN300-55919 
AC1Q2GUZ 
S-3842 
Z1459934803 
3-Methyl-5-nitrobenzoicacid 
C8H7NO4 
ACMC-209ys3 
KSC128I2T 
SCHEMBL265084 
CTK0C8429 
DTXSID20623134 
XAPRFOJQNGFJSZ-UHFFFAOYSA-N 
Literature
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