2-Formyl-5-methylbenzonitrile

CAT: 0127-OR1058472-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1058472-01Size:100 mg

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CAS Number

27613-33-8

MDL Number

MFCD18394293

Purity

97%

Smiles

N#CC1=CC(C)=CC=C1C=O

Chemical Information

2-Formyl-5-methylbenzonitrile

CAS Number	27613-33-8
PubChem CID	45083567
IUPAC Name	2-formyl-5-methylbenzonitrile
Molecular Formula	C9H7NO
Molecular Weight	145.16
XLogP	1.5
Topological Polar Surface Area	40.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	191

SMILES

CC1=CC(=C(C=C1)C=O)C#N

InChI

InChI=1S/C9H7NO/c1-7-2-3-8(6-11)9(4-7)5-10/h2-4,6H,1H3

InChIKey

HQENAWFYEWLGTH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 27613-33-8

CID: 45083567

Formula: C9H7NO

MW: 145.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	145.16
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	145.052763847
Monoisotopic Mass	145.052763847
Topological Polar Surface Area	40.9 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	191
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
OR944886	5-Formyl-2-methylbenzonitrile
OR91539-01	3-Formyl-5-methylbenzonitrile
OR1005684	3-Bromo-5-formyl-2-methylbenzonitrile
OR1097673-01	5-Chloro-4-formyl-2-methylbenzonitrile
PC1014744-01	2-Fluoro-3-formyl-5-methylbenzonitrile
PC1014588-01	2-fluoro-4-formyl-5-methylbenzonitrile
OR949937	3-Formyl-2-methylbenzonitrile
OR938761-01	4-Formyl-2-methylbenzonitrile
OR74466-01	4-Formyl-3-methylbenzonitrile
PC1016303-01	3-Fluoro-2-formyl-6-methylbenzonitrile

Catalog	Name
sc-336877	5-formyl-2-methylbenzonitrile
CBA61335	4-Formyl-2-methylbenzonitrile
CBA61334-01	3-Formyl-2-methylbenzonitrile
CBA60991	4-Formyl-3-methylbenzonitrile
NHA98417-01	5- (Chloromethyl) -2-methylbenzonitrile
159596	2-Fluoro-5-methylbenzonitrile
sc-226943	5-Chloro-2-methylbenzonitrile
sc-226905	5-Amino-2-methylbenzonitrile
FA33035-01	2-Amino-5-methylbenzonitrile
435492-01	5-Bromo-2-methylbenzonitrile