Phenoxyacetonitrile

CAT: 0127-OR27351-01Size: 1 gDry Ice: NoHazardous: No

1 / 1

CAT#:0127-OR27351-01Size:1 g

Selected

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

Quick Request Actions

CAS Number

3598-14-9

Synonyms

Phenoxymethyl cyanide

MDL Number

MFCD00052017

Purity

98%

Smiles

N#CCOc1ccccc1

Chemical Information

Phenoxyacetonitrile

CAS Number	3598-14-9
PubChem CID	241641
IUPAC Name	2-phenoxyacetonitrile
Molecular Formula	C8H7NO
Molecular Weight	133.15
XLogP	2.1
Topological Polar Surface Area	33
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	10
Formal Charge	0
Complexity	129

SMILES

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

InChI

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

InChIKey

VLLSCJFPVSQXDM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3598-14-9

CID: 241641

Formula: C8H7NO

MW: 133.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	133.15
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	133.052763847
Monoisotopic Mass	133.052763847
Topological Polar Surface Area	33 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	129
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
FP67981-01	Phenoxyacetonitrile
T23658	3- (trifluoromethyl) phenoxyacetonitrile
sc-322807	3,5-Difluoro-phenoxyacetonitrile
sc-322714	3,4-Difluoro-phenoxyacetonitrile
sc-335594	2,6-Difluoro-phenoxyacetonitrile
sc-335541	2,5-Difluoro-phenoxyacetonitrile