3- (1-Hydroxy-1-phenylethyl) benzonitrile

CAT: 0127-OR1097157-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1097157-01Size:250 mg

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CAS Number

169266-92-6

MDL Number

MFCD23663242

Purity

95%

Smiles

C (C) (O) (c1cc (C#N) ccc1) c1ccccc1

Chemical Information

3-(1-Hydroxy-1-phenylethyl)benZonitrile

CAS Number	169266-92-6
PubChem CID	113318916
IUPAC Name	3-(1-hydroxy-1-phenylethyl)benzonitrile
Molecular Formula	C15H13NO
Molecular Weight	223.27
XLogP	2.6
Topological Polar Surface Area	44
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	17
Formal Charge	0
Complexity	299

SMILES

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

InChI

InChI=1S/C15H13NO/c1-15(17,13-7-3-2-4-8-13)14-9-5-6-12(10-14)11-16/h2-10,17H,1H3

InChIKey

NLCVIXDVYKFLAF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 169266-92-6

CID: 113318916

Formula: C15H13NO

MW: 223.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	223.27
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	223.099714038
Monoisotopic Mass	223.099714038
Topological Polar Surface Area	44 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	299
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

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