3- (Hydroxymethyl) benzonitrile

CAT: 0024-sc-225894Size: 10 gDry Ice: NoHazardous: No

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CAT#:0024-sc-225894Size:10 g

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CAS Number

874-97-5

Chemical Information

3-(Hydroxymethyl)benzonitrile

CAS Number	874-97-5
PubChem CID	2734677
IUPAC Name	3-(hydroxymethyl)benzonitrile
Molecular Formula	C8H7NO
Molecular Weight	133.15
XLogP	0.8
Topological Polar Surface Area	44
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	147

SMILES

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

InChI

InChI=1S/C8H7NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,6H2

InChIKey

PCOFIIVWHXIDGT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 874-97-5

CID: 2734677

Formula: C8H7NO

MW: 133.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	133.15
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	133.052763847
Monoisotopic Mass	133.052763847
Topological Polar Surface Area	44 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	147
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
sc-238742	4- (Hydroxymethyl) benzonitrile
sc-491129	3- (Hydroxymethyl) -4-nitro-benzonitrile
sc-504062	3-Bromo-5- (hydroxymethyl) -benzonitrile
sc-357736	4-Fluoro-2- (hydroxymethyl) benzonitrile
sc-357736A	4-Fluoro-2- (hydroxymethyl) benzonitrile
sc-260518A	3- (Methylsulphonyl) benzonitrile
sc-260584	3- (Trifluoromethoxy) benzonitrile
sc-344515A	3- (aminomethyl) benzonitrile
sc-344612A	3- (methoxymethyl) benzonitrile
sc-344562A	3- (cyanomethyl) benzonitrile

Catalog	Name
429566-01	4- (Hydroxymethyl) benzonitrile
FH30804-01	3- (Hydroxymethyl) -benzonitrile
TRC-H947110-1G	2-(Hydroxymethyl)benzonitrile
OR301001-01	3- (Hydroxymethyl) benzonitrile
414252-01	2- (Hydroxymethyl) benzonitrile
TRC-H972800-250MG	4-[3-(Hydroxymethyl)phenoxy]benzonitrile
TRC-H947190-1G	3-(Hydroxymethyl)-4-nitro-benzonitrile
OR1072192-01	3-Bromo-5- (hydroxymethyl) benzonitrile
PC500665-01	3-Fluoro-4- (hydroxymethyl) benzonitrile
PC8753-01	4-Fluoro-2- (hydroxymethyl) benzonitrile