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Brexpiprazole Impurity 139

CAT: 1299-RM-R182539-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R182539-01Size:10 mg
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CAS Number
17082-09-6
Synonyms
(E) -Cinnamoyl chloride
Molecular Formula
C9H7ClO
Molecular Weight
166.6
Target Alternative Name
Brexpiprazole
Product Name Synonym
(E) -Cinnamoyl chloride

Chemical Information

Cinnamoyl Chloride

RN given refers to cpd without isomeric designation

CAS Number17082-09-6
PubChem CID5354261
IUPAC Name(E)-3-phenylprop-2-enoyl chloride
Molecular FormulaC9H7ClO
Molecular Weight166.60
XLogP3.1
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity157
SMILES
C1=CC=C(C=C1)/C=C/C(=O)Cl
InChI
InChI=1S/C9H7ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
InChIKey
WOGITNXCNOTRLK-VOTSOKGWSA-N
Chemical Structure
2D Structure
2D structure of Cinnamoyl Chloride
CAS: 17082-09-6
CID: 5354261
Formula: C9H7ClO
MW: 166.60
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight166.60
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass166.0185425
Monoisotopic Mass166.0185425
Topological Polar Surface Area17.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity157
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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