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3,3',5-Trichlorobisphenol A

CAT: 0572-TRC-T774100-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T774100-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
40346-55-2
Synonyms
2,6-Dichloro-4-[1-(3-chloro-4-hydroxyphenyl)-1-methylethyl]phenol; Trichlorobisphenol A; 2,2′,6′Trichloro-4,4′-isopropylidenediphenol; 2,6-Dichloro-4-(2-(3-chloro-4-hydroxyphenyl)propan-2-yl)phenol; 3,3′,5-Trichlorobisphenol A
Hazard Statement
Causes serious eye damage
Purity
>95% (HPLC)
Smiles
ClC1=C(O)C=CC(C(C)(C)C2=CC(Cl)=C(O)C(Cl)=C2)=C1
Molecular Formula
C15H13Cl3O2
Molecular Weight
331.62
InChI
InChI=1S/C15H13Cl3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3
Additionnal Information
IUPAC name: 2,6-dichloro-4-(2-(3-chloro-4-hydroxyphenyl)propan-2-yl)phenol
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Trichlorobisphenol A
CAS Number40346-55-2
PubChem CID20569227
IUPAC Name2,6-dichloro-4-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]phenol
Molecular FormulaC15H13Cl3O2
Molecular Weight331.6
XLogP5.9
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity325
SMILES
CC(C)(C1=CC(=C(C=C1)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl
InChI
InChI=1S/C15H13Cl3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3
InChIKey
OQADATLUDADTND-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Trichlorobisphenol A
CAS: 40346-55-2
CID: 20569227
Formula: C15H13Cl3O2
MW: 331.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight331.6
XLogP35.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass329.998113
Monoisotopic Mass329.998113
Topological Polar Surface Area40.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity325
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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