4- (1-Phenylethyl) benzoic acid

CAT: 0127-OR1092580-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1092580-01Size:250 mg

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CAS Number

50919-42-1

MDL Number

MFCD26678917

Purity

95%

Smiles

C (C) (c1ccc (C (=O) O) cc1) c1ccccc1

Chemical Information

4-(1-Phenylethyl)benzoic acid

CAS Number	50919-42-1
PubChem CID	19599974
IUPAC Name	4-(1-phenylethyl)benzoic acid
Molecular Formula	C15H14O2
Molecular Weight	226.27
XLogP	4.5
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	248

SMILES

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

InChI

InChI=1S/C15H14O2/c1-11(12-5-3-2-4-6-12)13-7-9-14(10-8-13)15(16)17/h2-11H,1H3,(H,16,17)

InChIKey

CQJXYXFPQKULPF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 50919-42-1

CID: 19599974

Formula: C15H14O2

MW: 226.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	226.27
XLogP3	4.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	226.099379685
Monoisotopic Mass	226.099379685
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	248
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
OR1080189-01	Benzoic acid, 4- (1-phenylethyl) -, ethyl ester
OR1084464-01	3- (1-phenylethyl) benzoic acid
OR1046593-01	4- (2-Oxo-2-phenylethyl) benzoic acid
OR1091276-01	3-methyl-5- (1-phenylethyl) benzoic acid
OR91079-01	(S) -2- ((1-phenylethyl) carbamoyl) benzoic acid
OR49037-01	4- (2-Phenylethynyl) benzoic acid
OR1047991-01	4- (1-Hydroxycyclohexyl) benzoic acid
OR1045464-01	4- (1-Chloroethyl) benzoic acid
OR1061642-01	4- (1-Hydroxycyclobutyl) benzoic acid
OR1094933	4- (1-Cyanocyclopropyl) benzoic acid

Catalog	Name
QGB68177-01	3-[ (1-Phenylethyl) sulfamoyl]benzoic acid
sc-346070	3-{[ (1-phenylethyl) amino]sulfonyl}benzoic acid
YAA04993-01	2-[ (2-Phenylethyl) amino]benzoic acid
SDA54933-01	2-Hydroxy-5- (2-phenylethyl) benzoic acid
286139-01	3- (2-Oxo-2-phenylethyl) benzoic acid ethyl ester
sc-335025	2-{[ (2-oxo-2-phenylethyl) amino]carbonyl}benzoic acid
ZFA60989-01	4- (1-Phenylethoxy) benzoic acid
VAA32043-01	2- (1-Pyrrolidinylcarbonyl) benzoic acid
HY-169942-01	3- (1-Carboxyvinyloxy) benzoic acid
287232-01	2- (1-Pyrenoyl) benzoic acid