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3-Azidobenzoic Acid

CAT: 0572-TRC-A822045-2.5GSize: 2.5 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-A822045-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1843-35-2
Hazard Statement
Flammable solid; UN number: UN1325; Packing Group: III
Purity
>95% (HPLC)
Smiles
OC(=O)c1cccc(c1)N=[N+]=[N-]
Molecular Formula
C7 H5 N3 O2
Molecular Weight
163.13
InChI
InChI=1S/C7H5N3O2/c8-10-9-6-3-1-2-5(4-6)7(11)12/h1-4H,(H,11,12)
Additionnal Information
IUPAC name: 3-azidobenzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3-Azidobenzoic Acid
CAS Number1843-35-2
PubChem CID11073743
IUPAC Name3-azidobenzoic acid
Molecular FormulaC7H5N3O2
Molecular Weight163.13
XLogP2.3
Topological Polar Surface Area51.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity223
SMILES
C1=CC(=CC(=C1)N=[N+]=[N-])C(=O)O
InChI
InChI=1S/C7H5N3O2/c8-10-9-6-3-1-2-5(4-6)7(11)12/h1-4H,(H,11,12)
InChIKey
XBYIWVXXQSZTFY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Azidobenzoic Acid
CAS: 1843-35-2
CID: 11073743
Formula: C7H5N3O2
MW: 163.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight163.13
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass163.038176411
Monoisotopic Mass163.038176411
Topological Polar Surface Area51.7 Ų
Heavy Atom Count12
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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