4-[Cyano (hydroxy) methyl]benzonitrile

CAT: 0926-QAA46407-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-QAA46407-01Size:50 mg

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CAS Number

15464-07-0

MDL Number

MFCD12169333

Smiles

C1=CC (=CC=C1C#N) C (C#N) O

Molecular Formula

C9H6N2O

Molecular Weight

158.16 g/mol

Controlled

Chemical Information

4-[Cyano(hydroxy)methyl]benzonitrile

CAS Number	15464-07-0
PubChem CID	10607028
IUPAC Name	4-[cyano(hydroxy)methyl]benzonitrile
Molecular Formula	C9H6N2O
Molecular Weight	158.16
XLogP	0.7
Topological Polar Surface Area	67.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	236

SMILES

C1=CC(=CC=C1C#N)C(C#N)O

InChI

InChI=1S/C9H6N2O/c10-5-7-1-3-8(4-2-7)9(12)6-11/h1-4,9,12H

InChIKey

RKXDJWPWCJQMKO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 15464-07-0

CID: 10607028

Formula: C9H6N2O

MW: 158.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	158.16
XLogP3	0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	158.048012819
Monoisotopic Mass	158.048012819
Topological Polar Surface Area	67.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	236
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
YCA18324-01	4-{Cyano[ (trimethylsilyl) oxy]methyl}benzonitrile
FH42036-01	2-Hydroxy-4-methyl-benzonitrile
MBA81249-01	4-[ (Phenylamino) methyl]benzonitrile
FH70052-01	4-Hydroxy-3- (trifluoromethyl) benzonitrile
GEB00250	3-Hydroxy-4- (trifluoromethyl) benzonitrile
KBA52586	4- ((Dimethylamino) methyl) benzonitrile
QDA13335-01	4-Methyl-2- (phenylsulfanyl) benzonitrile
LIC70573-01	4-[ (Cyclopropylamino) methyl]benzonitrile hydrochloride
YHC19010-01	2-Hydroxy-4- (4-methylthiazol-5-yl) benzonitrile
VJB53287-01	Methyl 4-cyano-4- (dodecylthiocarbonothioylthio) pentanoate

Catalog	Name
OR1085466	4- (hydroxy (4-methoxyphenyl) methyl) benzonitrile
430042-01	4-[Hydroxy (2-methylphenyl) methyl]benzonitrile
429811-01	4-[ (3-Fluorophenyl) (hydroxy) methyl]benzonitrile
OR1091751-01	4-chloro-3- (hydroxy (phenyl) methyl) benzonitrile
PC1011775-01	4-fluoro-3- ((4-fluorophenyl) (hydroxy) methyl) benzonitrile
PC1023750-01	4-fluoro-3- (hydroxy (phenyl) methyl) benzonitrile
sc-338285	N-methyl-3-cyano-2-hydroxy-4-methylpridine
432625-01	4-Hydroxy-3- (trifluoromethyl) benzonitrile
PC906689-01	3-Hydroxy-4- (trifluoromethyl) benzonitrile
PC56928	2-Hydroxy-4- (trifluoromethoxy) benzonitrile