3-Acetyl-4-methoxybenzonitrile

CAT: 0926-HCB32024-01Size: 0.5 gDry Ice: NoHazardous: No

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CAT#:0926-HCB32024-01Size:0.5 g

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CAS Number

682320-24-7

MDL Number

MFCD10485784

Smiles

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

Molecular Formula

C10H9NO2

Molecular Weight

175.18 g/mol

Controlled

Chemical Information

3-Acetyl-4-methoxybenzonitrile

CAS Number	682320-24-7
PubChem CID	24225933
IUPAC Name	3-acetyl-4-methoxybenzonitrile
Molecular Formula	C10H9NO2
Molecular Weight	175.18
XLogP	1.5
Topological Polar Surface Area	50.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	241

SMILES

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

InChI

InChI=1S/C10H9NO2/c1-7(12)9-5-8(6-11)3-4-10(9)13-2/h3-5H,1-2H3

InChIKey

GIBBHDGPEPPGCE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 682320-24-7

CID: 24225933

Formula: C10H9NO2

MW: 175.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	175.18
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	175.063328530
Monoisotopic Mass	175.063328530
Topological Polar Surface Area	50.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	241
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
PAA22178-01	4-Acetyl-3-methoxybenzonitrile
FF69979-01	3-Fluoro-4-methoxybenzonitrile
FC69825-01	3-Chloro-4-methoxybenzonitrile
BEA20762-01	3- (Bromomethyl) -4-methoxybenzonitrile
FH34049-01	4-Hydroxy-3-methoxybenzonitrile
FH29690-01	3-Hydroxy-4-methoxybenzonitrile
FF70468-01	4-Fluoro-3-methoxybenzonitrile
HHA15914-01	4- (Aminomethyl) -3-methoxybenzonitrile
KCA97925	3-Amino-4-methoxybenzonitrile
EEA43660-01	4- (Bromomethyl) -3-methoxybenzonitrile

Catalog	Name
OR85104-01	3-Acetyl-4-methoxybenzonitrile
OR1005209-01	4-Acetyl-2-methoxybenzonitrile
PC1014641-01	4-acetyl-3-fluoro-2-methoxybenzonitrile
432638-01	4-Hydroxy-3-methoxybenzonitrile
431004-01	4-Bromo-3-methoxybenzonitrile
430235-01	4-Amino-3-methoxybenzonitrile
sc-261947	4-Fluoro-3-methoxybenzonitrile
OR25702-01	3- (Cyclopentyloxy) -4-methoxybenzonitrile
sc-225967	3-Bromo-4-methoxybenzonitrile
OR940598-01	3-Ethoxy-4-methoxybenzonitrile