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Home Nitros 3-Methyl-4-nitrobenzoic acid

3-Methyl-4-nitrobenzoic acid

CAS No.:
3113-71-1
Catalog Number:
AG003JQ3
Molecular Formula:
C8H7NO4
Molecular Weight:
181.1455
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
10g
95%
In Stock USA
United States
$9
- +
25g
95%
In Stock USA
United States
$13
- +
100g
98%
In Stock USA
United States
$50
- +
500g
98%
In Stock USA
United States
$188
- +
Product Description
Catalog Number:
AG003JQ3
Chemical Name:
3-Methyl-4-nitrobenzoic acid
CAS Number:
3113-71-1
Molecular Formula:
C8H7NO4
Molecular Weight:
181.1455
MDL Number:
MFCD00007168
IUPAC Name:
3-methyl-4-nitrobenzoic acid
InChI:
InChI=1S/C8H7NO4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11)
InChI Key:
XDTTUTIFWDAMIX-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(c(c1)C)[N+](=O)[O-]
EC Number:
221-479-4
UNII:
ELP258JXH0
NSC Number:
28455
UN Number:
2811
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:
2.4  
Literature
Title Journal
Vibrational spectroscopic studies, molecular orbital calculations and chemical reactivity of 6-nitro-m-toluic acid. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120615
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties