3-Hydroxy-4-propoxy-benzonitrile

CAT: 0127-OR957527Size: 1 gDry Ice: NoHazardous: No

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CAS Number

518058-74-7

MDL Number

MFCD18826309

Purity

95%

Smiles

CCCOc1ccc(cc1O)C#N

Chemical Information

3-Hydroxy-4-propoxybenzonitrile

CAS Number	518058-74-7
PubChem CID	21904360
IUPAC Name	3-hydroxy-4-propoxybenzonitrile
Molecular Formula	C10H11NO2
Molecular Weight	177.20
XLogP	2.2
Topological Polar Surface Area	53.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	196

SMILES

CCCOC1=C(C=C(C=C1)C#N)O

InChI

InChI=1S/C10H11NO2/c1-2-5-13-10-4-3-8(7-11)6-9(10)12/h3-4,6,12H,2,5H2,1H3

InChIKey

CTGGYDJUCWIFQX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 518058-74-7

CID: 21904360

Formula: C10H11NO2

MW: 177.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	177.20
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	177.078978594
Monoisotopic Mass	177.078978594
Topological Polar Surface Area	53.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	196
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
OR6082	4-[3- (Dimethylamino) propoxy]benzonitrile
BUP23699-01	2-[3- (Dimethylamino) propoxy]benzonitrile
PC906689-01	3-Hydroxy-4- (trifluoromethyl) benzonitrile
PC10355-01	4-Hydroxy-3- (trifluoromethyl) benzonitrile
OR345595-01	3-Hydroxy-4-methoxy benzonitrile
OR949984	4-Hydroxy-3- (methylamino) benzonitrile
PC101074	4-Hydroxy-3- (trifluoromethoxy) benzonitrile
OR1033875-01	3-Hydroxy-4- (hydroxymethyl) benzonitrile
OR303086-01	4- (4-Hydroxy-3-iodophenyl) benzonitrile
OR345594-01	4-Methoxy-5- (3-morpholin-4-yl-propoxy) -2-nitro-benzonitrile

Catalog	Name
TRC-M786230-50MG	4-Methoxy-3-[3-(morpholin-4-yl)propoxy]benzonitrile
GTR19252147-01	2-[3- (Dimethylamino) propoxy]benzonitrile
432625-01	4-Hydroxy-3- (trifluoromethyl) benzonitrile
GEB00250	3-Hydroxy-4- (trifluoromethyl) benzonitrile
abx180495-01	4-Amino-3-hydroxy-benzonitrile
H977560	4-Hydroxy-3-(trifluoromethyl)benzonitrile
KMC96855-01	4-[3-[4-[ (R) -Aminocyclopentylphenylmethyl]-1-piperidinyl]propoxy]benzonitrile
sc-274872	2-Hydroxy-4-propoxy-benzaldehyde
AR-C03699-01	4- (4-hydroxy-3- (hydroxymethyl) phenoxy) benzonitrile
429811-01	4-[ (3-Fluorophenyl) (hydroxy) methyl]benzonitrile