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4-Nitrophenoxyacetic Acid

CAT: 0572-TRC-N509055-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-N509055-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1798-11-4
Synonyms
2-(4-Nitrophenoxy)acetic Acid; (4-Nitrophenoxy)acetic Acid; (p-Nitrophenoxy)acetic Acid; Ba 2690; NSC 166278; alpha-(4-Nitrophenoxy)acetic Acid
Hazard Statement
No Data Available
Smiles
OC(=O)COc1ccc(cc1)[N+](=O)[O-]
Molecular Formula
C8H7NO5
Molecular Weight
197.14
Shipping Conditions
Room Temperature

Chemical Information

(4-Nitrophenoxy)acetic acid

structure

CAS Number1798-11-4
PubChem CID15720
IUPAC Name2-(4-nitrophenoxy)acetic acid
Molecular FormulaC8H7NO5
Molecular Weight197.14
XLogP1.5
Topological Polar Surface Area92.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity216
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCC(=O)O
InChI
InChI=1S/C8H7NO5/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)
InChIKey
AVDLFIONKHGQAP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-Nitrophenoxy)acetic acid
CAS: 1798-11-4
CID: 15720
Formula: C8H7NO5
MW: 197.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight197.14
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass197.03242232
Monoisotopic Mass197.03242232
Topological Polar Surface Area92.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity216
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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