4- (1-hydroxy-2-methylpropyl) benzonitrile

CAT: 0127-OR1092648-01Size: 250 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-OR1092648-01Size:250 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

522653-98-1

Purity

97%

Smiles

C (C (C) C) (O) c1ccc (C#N) cc1

Chemical Information

4-(1-Hydroxy-2-methylpropyl)benzonitrile

CAS Number	522653-98-1
PubChem CID	11480758
IUPAC Name	4-(1-hydroxy-2-methylpropyl)benzonitrile
Molecular Formula	C11H13NO
Molecular Weight	175.23
XLogP	2.1
Topological Polar Surface Area	44
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	195

SMILES

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

InChI

InChI=1S/C11H13NO/c1-8(2)11(13)10-5-3-9(7-12)4-6-10/h3-6,8,11,13H,1-2H3

InChIKey

XJXFBWWUKDIIFP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 522653-98-1

CID: 11480758

Formula: C11H13NO

MW: 175.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	175.23
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	175.099714038
Monoisotopic Mass	175.099714038
Topological Polar Surface Area	44 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	195
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC1011653-01	4-fluoro-3- (1-hydroxy-2-methylpropyl) benzonitrile
OR1053111-01	4- (1-Hydroxy-2-methylbutyl) benzonitrile
OR1093403-01	Ethyl 4- (1-hydroxy-2-methylpropyl) benzoate
PC56928	2-Hydroxy-4- (trifluoromethoxy) benzonitrile
OR1082304-01	1- (4- (1-hydroxy-2-methylpropyl) phenyl) ethanone
PC10356-01	4-Hydroxy-2- (trifluoromethyl) benzonitrile
PC101065-01	4-Hydroxy-2- (trifluoromethoxy) benzonitrile
PC10674-01	2-Hydroxy-4- (trifluoromethyl) benzonitrile
OR1071671-01	(S) -2- (1-Amino-2-methylpropyl) benzonitrile hydrochloride
OR1093901-01	4- (1-Hydroxy-1-methylethyl) benzonitrile

Catalog	Name
NAA67097-01	2- (2-Methylpropyl) benzonitrile
AJB57033-01	4-[ (2-Methylpropyl) amino]benzonitrile
DMB64900-01	4-{[ (2-Methylpropyl) amino]methyl}benzonitrile
FH42036-01	2-Hydroxy-4-methyl-benzonitrile
GEB00249-01	5-Hydroxy-2- (trifluoromethyl) benzonitrile
sc-335290	2-Nitro-3-hydroxy benzonitrile
sc-482424	4-Hydroxy-2- (trifluoromethyl) benzonitrile
sc-265725	2-Hydroxy-5-iodo-benzonitrile
MKB59376-01	2- (4-Hydroxy-piperidin-1-ylmethyl) -benzonitrile
XBB32625-01	3-[1-Hydroxy-2- (methylamino) ethyl]benzonitrile