Ethyl 4-phenethylbenzoate

CAT: 0926-AAA78579-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-AAA78579-01Size:100 mg

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CAS Number

785-79-5

MDL Number

MFCD11617034

Smiles

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

Molecular Formula

C17H18O2

Molecular Weight

254.32 g/mol

Controlled

Chemical Information

4-(2-Phenylethyl)benzoic acid

CAS Number	785-79-5
PubChem CID	10489431
IUPAC Name	4-(2-phenylethyl)benzoic acid
Molecular Formula	C15H14O2
Molecular Weight	226.27
XLogP	4.3
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	17
Formal Charge	0
Complexity	235

SMILES

C1=CC=C(C=C1)CCC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C15H14O2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,6-7H2,(H,16,17)

InChIKey

ZDSJVEWVYWNEKT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 785-79-5

CID: 10489431

Formula: C15H14O2

MW: 226.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	226.27
XLogP3	4.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	226.099379685
Monoisotopic Mass	226.099379685
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	235
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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