3-Hydroxybenzoylacetonitrile

CAT: 0127-OR7017Size: 1 EachDry Ice: NoHazardous: No

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CAS Number

887595-04-2

MDL Number

MFCD07786226

Purity

=95%

Smiles

Oc1cccc(c1)C(=O)CC#N

Chemical Information

3-(3-Hydroxyphenyl)-3-oxopropanenitrile

CAS Number	887595-04-2
PubChem CID	21557588
IUPAC Name	3-(3-hydroxyphenyl)-3-oxopropanenitrile
Molecular Formula	C9H7NO2
Molecular Weight	161.16
XLogP	1.3
Topological Polar Surface Area	61.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	216

SMILES

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

InChI

InChI=1S/C9H7NO2/c10-5-4-9(12)7-2-1-3-8(11)6-7/h1-3,6,11H,4H2

InChIKey

PFBPPCYZCCXUAH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 887595-04-2

CID: 21557588

Formula: C9H7NO2

MW: 161.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	161.16
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	161.047678466
Monoisotopic Mass	161.047678466
Topological Polar Surface Area	61.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	216
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
OR7016-01	2-Hydroxybenzoylacetonitrile
OR7015-01	4-Hydroxybenzoylacetonitrile
PC6825	3,3,3-Trifluoropropyl 3,3,3-trifluoropropanoate
PC1007482-01	3,3,3-Trifluoropropanehydrazide
PC4452-01	3,3,3-Trifluoropropylmethyldimethoxysilane
PC4603-01	3,3,3-Trifluoropropylamine
OR1043029-01	3,3',3''-Nitrilotripropanamide
OR89892-01	3,3',3''-Nitrilotripropanenitrile
PC901625	3,3,3-Trifluoropropanamide
PC7820FJ-01	3- (3,3,3-Trifluoropropyl) heptamethyltrisiloxane

Catalog	Name
NU-456L	3',3',3'-cAAG
JMB17199-01	3,3,3-Trifluoropropanehydrazide
sc-261129	3,3,3-Trifluoropropionitrile
sc-347307A	3,3,3-trifluoropropanamide
PDC53711-01	3- (3,3,3-Trifluoropropoxy) piperidine
sc-260433A	3- (3,3,3-Trifluoropropyl) heptamethyltrisiloxane
290533-01	3,3,3-Trifluoropropyne
sc-261132	3,3,3-Trifluoropropylamine
sc-261128	3,3,3-Trifluoropropionaldehyde
TRC-T789890-100MG	3,3,3-Trifluoroalanine