2-Cyanobenzyl acetate

CAT: 0926-NBA86659Size: 10 gDry Ice: NoHazardous: No

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CAT#:0926-NBA86659Size:10 g

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CAS Number

38866-59-0

MDL Number

MFCD20265196

Smiles

CC (=O) OCC1=CC=CC=C1C#N

Molecular Formula

C10H9NO2

Molecular Weight

175.19 g/mol

Controlled

Chemical Information

2-Cyanobenzyl acetate

CAS Number	38866-59-0
PubChem CID	20767651
IUPAC Name	(2-cyanophenyl)methyl acetate
Molecular Formula	C10H9NO2
Molecular Weight	175.18
XLogP	1.3
Topological Polar Surface Area	50.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	228

SMILES

CC(=O)OCC1=CC=CC=C1C#N

InChI

InChI=1S/C10H9NO2/c1-8(12)13-7-10-5-3-2-4-9(10)6-11/h2-5H,7H2,1H3

InChIKey

FOFPWQBFLJPNNE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 38866-59-0

CID: 20767651

Formula: C10H9NO2

MW: 175.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	175.18
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	175.063328530
Monoisotopic Mass	175.063328530
Topological Polar Surface Area	50.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	228
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

Catalog	Name
DEC25417-01	N1- (2-Cyanobenzyl) -3-aminopiperidine
FC70532-01	4-Cyanobenzyl alcohol
QQB85294-01	4-[ (2-Cyanobenzyl) oxy]benzoic acid
FC20635-01	4-Cyanobenzyl bromide
TFA42659-01	1- (3-Cyanobenzyl) imidazole
IWB74694-01	3- (p-Cyanobenzyl) -piperidine
TPC64429-01	N, N’-Bis (2’-cyanobenzyl) -6-chloro-2,4-dioxopyrimidine
NC162855-01	5’-O- (4-Cyanobenzyl) -2’,3’-di-O-isopropylideneadenosine
AAA91505-01	2-Sitosterol Acetate (contains Campesterol Acetate)
AAA54259	2-hydroxyethyl acetate

Catalog	Name
OR937471	2-Cyanobenzyl acetate
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