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2-Methyl-4-nitrobenzoic Acid

CAT: 0572-TRC-M320435-25GSize: 25 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M320435-25GSize:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1975-51-5
Synonyms
4-Nitro-o-toluic Acid; 4-Nitro-2-methylbenzoic Acid; NSC 227948
Hazard Statement
Harmful if swallowed.
Smiles
Cc1cc(ccc1C(=O)O)[N+](=O)[O-]
Molecular Formula
C8H7NO4
Molecular Weight
181.15
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-Nitro-o-toluic acid
CAS Number1975-51-5
PubChem CID74790
IUPAC Name2-methyl-4-nitrobenzoic acid
Molecular FormulaC8H7NO4
Molecular Weight181.15
XLogP1.6
Topological Polar Surface Area83.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity223
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
XXXOBNJIIZQSPT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Nitro-o-toluic acid
CAS: 1975-51-5
CID: 74790
Formula: C8H7NO4
MW: 181.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight181.15
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass181.03750770
Monoisotopic Mass181.03750770
Topological Polar Surface Area83.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity223
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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