3-Formyl-2-methylbenzonitrile

CAT: 0926-CBA61334-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0926-CBA61334-01Size:250 mg

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CAS Number

27613-34-9

MDL Number

MFCD18394296

Smiles

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

Molecular Formula

C9H7NO

Molecular Weight

145.16 g/mol

Controlled

Chemical Information

3-Formyl-2-methylbenzonitrile

CAS Number	27613-34-9
PubChem CID	13170191
IUPAC Name	3-formyl-2-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=C(C=CC=C1C#N)C=O

InChI

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

InChIKey

XHNQNEOHJOFRCZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 27613-34-9

CID: 13170191

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
CBA61335	4-Formyl-2-methylbenzonitrile
CBA60991	4-Formyl-3-methylbenzonitrile
FH69819-01	2-Hydroxy-3-methylbenzonitrile
FF33625	3-Fluoro-2-methylbenzonitrile
PMB97068-01	2-Mercapto-3-methylbenzonitrile
FM64163	3-Methylbenzonitrile
AAC66452-01	2- (3-Methoxypropoxy) -4-methylbenzonitrile
KAC74140-01	3-Bromo-2-fluoro-5-methylbenzonitrile
ZDC71612-01	4-Bromo-3-fluoro-2-methylbenzonitrile
KYB74961-01	5-Chloro-2-hydroxy-3-methylbenzonitrile

Catalog	Name
OR949937	3-Formyl-2-methylbenzonitrile
OR91539-01	3-Formyl-5-methylbenzonitrile
OR1058472-01	2-Formyl-5-methylbenzonitrile
OR944886	5-Formyl-2-methylbenzonitrile
OR74466-01	4-Formyl-3-methylbenzonitrile
OR938761-01	4-Formyl-2-methylbenzonitrile
OR1005684	3-Bromo-5-formyl-2-methylbenzonitrile
PC1016303-01	3-Fluoro-2-formyl-6-methylbenzonitrile
PC1014744-01	2-Fluoro-3-formyl-5-methylbenzonitrile
OR1097673-01	5-Chloro-4-formyl-2-methylbenzonitrile