3-Hydroxy-5-methylbenzonitrile

CAT: 0127-OR928299-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR928299-01Size:250 mg

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CAS Number

95658-81-4

MDL Number

MFCD16999137

Purity

95%

Smiles

Cc1cc(O)cc(c1)C#N

Chemical Information

3-Hydroxy-5-methylbenzonitrile

CAS Number	95658-81-4
PubChem CID	21949823
IUPAC Name	3-hydroxy-5-methylbenzonitrile
Molecular Formula	C8H7NO
Molecular Weight	133.15
XLogP	1.6
Topological Polar Surface Area	44
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	10
Formal Charge	0
Complexity	158

SMILES

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

InChI

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

InChIKey

OATUMQZBLZQKBX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 95658-81-4

CID: 21949823

Formula: C8H7NO

MW: 133.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	133.15
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	133.052763847
Monoisotopic Mass	133.052763847
Topological Polar Surface Area	44 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	158
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
OR510127-01	2-Hydroxy-5-methylbenzonitrile
OR1007304-01	5-Hydroxy-2-methylbenzonitrile
OR1098217	3-Ethyl-4-hydroxy-5-methylbenzonitrile
OR917916-01	5-Bromo-2-hydroxy-3-methylbenzonitrile
OR53049-01	4-Hydroxy-3-methoxy-5-methylbenzonitrile
OR912206-01	3-Hydroxy-4-methylbenzonitrile
OR908148-01	4-Hydroxy-3-methylbenzonitrile
OR93715-01	2-Hydroxy-3-methylbenzonitrile
OR79709-01	3-Hydroxy-2-methylbenzonitrile
OR510136-01	4-Chloro-5-hydroxy-2-methylbenzonitrile

Catalog	Name
KYB74961-01	5-Chloro-2-hydroxy-3-methylbenzonitrile
FH69819-01	2-Hydroxy-3-methylbenzonitrile
425930-01	3-Hydroxy-2-methylbenzonitrile
432648-01	4-Hydroxy-3-methylbenzonitrile
425973-01	3-Hydroxy-4-methylbenzonitrile
FWC74322-01	4-Hydroxy-5-methoxy-2-methylbenzonitrile
RAD17505-01	5-Chloro-4-hydroxy-2-methylbenzonitrile
sc-260975	3-Fluoro-5-methylbenzonitrile
sc-335736	3-Bromo-5-methylbenzonitrile
PAA14326	4-hydroxy-2-methylbenzonitrile