Methyl-4-cyanobenzoate

CAT: 0926-FM11948-01Size: 0.1 KgDry Ice: NoHazardous: No

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CAT#:0926-FM11948-01Size:0.1 Kg

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CAS Number

1129-35-7

MDL Number

MFCD00001823

Smiles

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

Molecular Formula

C9H7NO2

Molecular Weight

161.16 g/mol

Controlled

Chemical Information

Methyl 4-cyanobenzoate

CAS Number	1129-35-7
PubChem CID	70791
IUPAC Name	methyl 4-cyanobenzoate
Molecular Formula	C9H7NO2
Molecular Weight	161.16
XLogP	2
Topological Polar Surface Area	50.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	208

SMILES

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

InChI

InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,1H3

InChIKey

KKZMIDYKRKGJHG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1129-35-7

CID: 70791

Formula: C9H7NO2

MW: 161.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	161.16
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	161.047678466
Monoisotopic Mass	161.047678466
Topological Polar Surface Area	50.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	208
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
YYB43415	Methyl 4-bromo-2-cyanobenzoate
JGA84780	Methyl 4-amino-3-cyanobenzoate
DQC43165	Methyl 4-amino-2-cyanobenzoate
LAC45350	Methyl 2-fluoro-3-cyanobenzoate
LAC84054-01	Methyl 2-bromo-6-cyanobenzoate
WRA55182-01	Methyl 2- (bromomethyl) -5-cyanobenzoate
VLB76001-01	Methyl 3- (bromomethyl) -2-cyanobenzoate
JBD31662-01	Methyl 2- (chlorosulfonyl) -5-cyanobenzoate
XMB49453-01	Methyl 5-amino-2-cyanobenzoate
LAC65343	Methyl 3-bromo-2-cyanobenzoate

Catalog	Name
TRC-M294770-10G	Methyl 4-Cyanobenzoate
281791-01	Methyl-4-cyanobenzoate
M14695-01	Methyl-4-cyanobenzoate 99%
sc-358322	Methyl 3-bromomethyl-4-cyanobenzoate
OR1065590-01	Methyl 3-bromo-4-cyanobenzoate
OR2663-01	Methyl 2-bromomethyl-4-cyanobenzoate
OR400400-01	Methyl 2-amino-4-cyanobenzoate
OR400425-01	Methyl 2-bromo-4-cyanobenzoate
OR2661-01	Methyl 3- (bromomethyl) -4-cyanobenzoate
OR76677-01	Methyl 4-chloro-2-cyanobenzoate