4-Hydroxy-3- (propan-2-yl) benzonitrile

CAT: 0926-WBA05754-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-WBA05754-01Size:50 mg

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CAS Number

46057-54-9

MDL Number

MFCD16997090

Smiles

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

Molecular Formula

C10H11NO

Molecular Weight

161.2 g/mol

Controlled

Chemical Information

4-Hydroxy-3-(propan-2-yl)benzonitrile

CAS Number	46057-54-9
PubChem CID	18454722
IUPAC Name	4-hydroxy-3-propan-2-ylbenzonitrile
Molecular Formula	C10H11NO
Molecular Weight	161.20
XLogP	2.3
Topological Polar Surface Area	44
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	191

SMILES

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

InChI

InChI=1S/C10H11NO/c1-7(2)9-5-8(6-11)3-4-10(9)12/h3-5,7,12H,1-2H3

InChIKey

RHYWJKNWORGPOY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 46057-54-9

CID: 18454722

Formula: C10H11NO

MW: 161.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	161.20
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	161.084063974
Monoisotopic Mass	161.084063974
Topological Polar Surface Area	44 Å²
Heavy Atom Count	12
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
RDA35001-01	4-{[ (Propan-2-yl) amino]methyl}benzonitrile
DBA19500-01	4-Methyl-2-[ (propan-2-yl) amino]benzonitrile
UQB54398-01	3-[ (Propan-2-yl) amino]benzonitrile
BAC92399-01	4-{[ (Propan-2-yl) amino]methyl}benzonitrile hydrochloride
YHC19010-01	2-Hydroxy-4- (4-methylthiazol-5-yl) benzonitrile
LRB52869-01	2-[2- (Propan-2-yl) phenoxy]benzonitrile
UGD71322-01	4-Methyl-2-[ (propan-2-yl) amino]benzonitrile hydrochloride
DXC60464-01	Propan-2-yl 4-hydroxy-2,2-dimethylbutanoate
HCA29604-01	Propan-2-yl 2-hydroxy-4- (methylsulfanyl) butanoate
VAA15441-01	2-Hydroxy-4- (propan-2-yl) benzoic acid

Catalog	Name
OR94358-01	2-Hydroxy-4- (4-methylthiazol-5-yl) benzonitrile
PC1024443-01	4-fluoro-3- (hydroxy (thiophen-2-yl) methyl) benzonitrile
OR1043360-01	3-Iodo-4- (propan-2-yloxy) benzonitrile
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OR1086912-01	3- (4-Hydroxy-1-butyn-1-yl) benzonitrile
OR1032790-01	3- (2-aminothiazol-4-yl) benzonitrile
OR1094975-01	3- (1-Hydroxy-2-propen-1-yl) benzonitrile
OR310117	4- (3-Formylthiophen-2-yl) benzonitrile
OR97938	3- (2-Aminopyrimidin-4-yl) benzonitrile
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