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4,4'-Methylenebis[2-chlorophenol]

CAT: 0572-TRC-M625390-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M625390-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2787-77-1
Synonyms
2-Chloro-4-[(3-chloro-4-hydroxyphenyl)methyl]phenol
Hazard Statement
Very toxic to aquatic life; UN number: UN3077; Packing Group: III
Smiles
Oc1ccc(Cc2ccc(O)c(Cl)c2)cc1Cl
Molecular Formula
C13H10Cl2O2
Molecular Weight
269.12
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4,4'-Methylenebis[2-chlorophenol]
CAS Number2787-77-1
PubChem CID21945570
IUPAC Name2-chloro-4-[(3-chloro-4-hydroxyphenyl)methyl]phenol
Molecular FormulaC13H10Cl2O2
Molecular Weight269.12
XLogP4.4
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity226
SMILES
C1=CC(=C(C=C1CC2=CC(=C(C=C2)O)Cl)Cl)O
InChI
InChI=1S/C13H10Cl2O2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7,16-17H,5H2
InChIKey
YWRDGHPJNOGFFM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,4'-Methylenebis[2-chlorophenol]
CAS: 2787-77-1
CID: 21945570
Formula: C13H10Cl2O2
MW: 269.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight269.12
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass268.0057849
Monoisotopic Mass268.0057849
Topological Polar Surface Area40.5 Ų
Heavy Atom Count17
Formal Charge0
Complexity226
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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