Phenprocoumon Impurity 1

CAT: 1596-AR-P31225-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-P31225-02Size:25 Units

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CAS Number

15074-20-1

Molecular Formula

C17H14O3

Molecular Weight

266.30

API Name

Phenprocoumon

Chemical Information

4-Hydroxy-3-(1-phenylethyl)-2H-1-benzopyran-2-one

CAS Number	15074-20-1
PubChem CID	54711617
IUPAC Name	4-hydroxy-3-(1-phenylethyl)chromen-2-one
Molecular Formula	C17H14O3
Molecular Weight	266.29
XLogP	3.1
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	20
Formal Charge	0
Complexity	406

SMILES

CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O

InChI

InChI=1S/C17H14O3/c1-11(12-7-3-2-4-8-12)15-16(18)13-9-5-6-10-14(13)20-17(15)19/h2-11,18H,1H3

InChIKey

ZCQSVTPIFUGZOW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 15074-20-1

CID: 54711617

Formula: C17H14O3

MW: 266.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	266.29
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	266.094294304
Monoisotopic Mass	266.094294304
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	406
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-P01665-01	Phenprocoumon
AR-P01667-01	(R) -Phenprocoumon
AR-P01668-01	(S) -Phenprocoumon
AR-P01666-01	Phenprocoumon-d5
AR-P01670-01	Phenprocoumon Sulfate
AR-P01671-01	4'-Hydroxy Phenprocoumon
AR-P01669-01	Phenprocoumon D-Glucuronide
AR-N01491-01	Nifedipine Impurity 1 (Benidipine Impurity 5)
AR-B01168-01	Benidipine Impurity 5 (Nifedipine Impurity 1)
AR-E10592-01	MTBE Impurity 1 and MTBE Impurity 2