4-Methoxy-2,5-dimethylbenzonitrile

CAT: 0127-OR1054540-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR1054540-01Size:1 g

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CAS Number

64400-49-3

MDL Number

MFCD00053416

Purity

97%

Smiles

COC1=C(C)C=C(C#N)C(C)=C1

Chemical Information

4-Methoxy-2,5-dimethylbenzonitrile

CAS Number	64400-49-3
PubChem CID	3292637
IUPAC Name	4-methoxy-2,5-dimethylbenzonitrile
Molecular Formula	C10H11NO
Molecular Weight	161.20
XLogP	2.3
Topological Polar Surface Area	33
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	193

SMILES

CC1=CC(=C(C=C1OC)C)C#N

InChI

InChI=1S/C10H11NO/c1-7-5-10(12-3)8(2)4-9(7)6-11/h4-5H,1-3H3

InChIKey

ZYHLPXFNLCESEI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 64400-49-3

CID: 3292637

Formula: C10H11NO

MW: 161.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	161.20
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	161.084063974
Monoisotopic Mass	161.084063974
Topological Polar Surface Area	33 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	193
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
OR1042374-01	4-Methoxy-2,6-dimethylbenzonitrile
OR1040800-01	2-Amino-4,5-dimethylbenzonitrile
OR1038847-01	4-Bromo-2,5-dimethylbenzonitrile
OR1058452-01	4-Amino-2,5-dimethylbenzonitrile
OR96395-01	4-Hydroxy-2,5-dimethylbenzonitrile
OR1093992	5-Bromo-2,4-dimethylbenzonitrile
OR1093353	4-formyl-2,5-dimethylbenzonitrile
OR1021171	2,5-Dimethylbenzonitrile
OR3471-01	2,4-Dimethylbenzonitrile
OR75949-01	4-Iodo-3,5-dimethylbenzonitrile

Catalog	Name
HHB62876-01	5-Bromo-2,4-dimethylbenzonitrile
TN9291-01	2,5-Dimethylbenzonitrile
FD31499-01	2,4-Dimethylbenzonitrile
D37760-01	2 4-Dimethylbenzonitrile
FB31344-01	4-Bromo-3,5-dimethylbenzonitrile
sc-280388A	3,5-Dimethylbenzonitrile
432617-01	4-Hydroxy-2,6-dimethylbenzonitrile
sc-349216	4-bromo-2,6-dimethylbenzonitrile
FD70442-01	3,4-Dimethylbenzonitrile
SCA64814-01	2-Chloro-3,4-dimethylbenzonitrile