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4'-Hydroxy Clofentezine

CAT: 0572-TRC-C148240-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C148240-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
107573-61-5
Synonyms
Phenol, 3-chloro-4-[6-(2-chlorophenyl)-1,2,4,5-tetrazin-3-yl]; 1,2,4,5-Tetrazine, phenol deriv.; 3-Chloro-4-[6-(2-chlorophenyl)-1,2,4,5-tetrazin-3-yl]phenol
Hazard Statement
Very toxic to aquatic life; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
Oc1ccc(c(Cl)c1)c2nnc(nn2)c3ccccc3Cl
Molecular Formula
C14 H8 Cl2 N4 O
Molecular Weight
319.15
InChI
InChI=1S/C14H8Cl2N4O/c15-11-4-2-1-3-9(11)13-17-19-14(20-18-13)10-6-5-8(21)7-12(10)16/h1-7,21H
Additionnal Information
IUPAC name: 3-chloro-4-[6-(2-chlorophenyl)-1,2,4,5-tetrazin-3-yl]phenol
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4'-Hydroxy Clofentezine
CAS Number107573-61-5
PubChem CID155817545
IUPAC Name3-chloro-4-[6-(2-chlorophenyl)-1,2,4,5-tetrazin-3-yl]phenol
Molecular FormulaC14H8Cl2N4O
Molecular Weight319.1
XLogP2.8
Topological Polar Surface Area71.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity341
SMILES
C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=C(C=C(C=C3)O)Cl)Cl
InChI
InChI=1S/C14H8Cl2N4O/c15-11-4-2-1-3-9(11)13-17-19-14(20-18-13)10-6-5-8(21)7-12(10)16/h1-7,21H
InChIKey
URIZMMOZTBABJU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4'-Hydroxy Clofentezine
CAS: 107573-61-5
CID: 155817545
Formula: C14H8Cl2N4O
MW: 319.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight319.1
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass318.0075163
Monoisotopic Mass318.0075163
Topological Polar Surface Area71.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity341
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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