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2-Chloro-3-nitrobenzoic Acid

CAT: 0572-TRC-C374075-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-C374075-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3970-35-2
Synonyms
2-Chloro-3-nitrobenzoic acid; 2-Chloro-3-carboxynitrobenzene; NSC 92742
Hazard Statement
Causes skin irritation.
Purity
>95% (HPLC)
Smiles
OC(=O)c1cccc(c1Cl)[N+](=O)[O-]
Molecular Formula
C7 H4 Cl N O4
Molecular Weight
201.56
InChI
InChI=1S/C7H4ClNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)
Additionnal Information
IUPAC name: 2-chloro-3-nitrobenzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2-Chloro-3-nitrobenzoic acid
CAS Number3970-35-2
PubChem CID19870
IUPAC Name2-chloro-3-nitrobenzoic acid
Molecular FormulaC7H4ClNO4
Molecular Weight201.56
XLogP1.9
Topological Polar Surface Area83.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity227
SMILES
C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)C(=O)O
InChI
InChI=1S/C7H4ClNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)
InChIKey
JRQDVRIQJJPHEQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Chloro-3-nitrobenzoic acid
CAS: 3970-35-2
CID: 19870
Formula: C7H4ClNO4
MW: 201.56
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight201.56
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass200.9828853
Monoisotopic Mass200.9828853
Topological Polar Surface Area83.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity227
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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