4-Methoxybenzonitrile

CAT: 0024-sc-254695ASize: 100 gDry Ice: NoHazardous: No

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CAT#:0024-sc-254695ASize:100 g

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CAS Number

874-90-8

Chemical Information

4-Methoxybenzonitrile

RN given refers to parent cpd

CAS Number	874-90-8
PubChem CID	70129
IUPAC Name	4-methoxybenzonitrile
Molecular Formula	C8H7NO
Molecular Weight	133.15
XLogP	1.9
Topological Polar Surface Area	33
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	139

SMILES

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

InChI

InChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3

InChIKey

XDJAAZYHCCRJOK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 874-90-8

CID: 70129

Formula: C8H7NO

MW: 133.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	133.15
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	133.052763847
Monoisotopic Mass	133.052763847
Topological Polar Surface Area	33 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	139
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
sc-261947	4-Fluoro-3-methoxybenzonitrile
sc-483592	4-Amino-3-methoxybenzonitrile
sc-261923	4-Fluoro-2-methoxybenzonitrile
sc-483713	4-Amino-2-methoxybenzonitrile
sc-232756	4-Hydroxy-3-methoxybenzonitrile
sc-261923A	4-Fluoro-2-methoxybenzonitrile
sc-289949	4-Bromo-2-methoxybenzonitrile
sc-314922	4- (Difluoromethoxy) -3-methoxybenzonitrile
sc-261947A	4-Fluoro-3-methoxybenzonitrile
sc-289949A	4-Bromo-2-methoxybenzonitrile

Catalog	Name
OR23419-01	4-Methoxybenzonitrile
HY-Z1086-01	4-Chloro-2-methoxybenzonitrile
FF69979-01	3-Fluoro-4-methoxybenzonitrile
FC69825-01	3-Chloro-4-methoxybenzonitrile
432638-01	4-Hydroxy-3-methoxybenzonitrile
431004-01	4-Bromo-3-methoxybenzonitrile
430235-01	4-Amino-3-methoxybenzonitrile
417817-01	2-Fluoro-4-methoxybenzonitrile
232931-01	4-Bromo-2-methoxybenzonitrile
OR1076533-01	4-Ethynyl-2-methoxybenzonitrile