Products for Research Use Only
RegisterLogin

Alpha-Acetylphenylacetonitrile

CAT: 0926-FA53573-01Size: 2 gDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0926-FA53573-01Size:2 g
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
120065-76-1
Synonyms
3-Oxo-2-phenylbutyronitrile
MDL Number
MFCD00001867
Smiles
CC (=O) C (C#N) C1=CC=CC=C1
Molecular Formula
C10H9NO
Molecular Weight
159.18 g/mol
Controlled
Yes

Chemical Information

Alpha-phenylacetoacetonitrile
CAS Number120065-76-1
PubChem CID20547
IUPAC Name3-oxo-2-phenylbutanenitrile
Molecular FormulaC10H9NO
Molecular Weight159.18
XLogP1.5
Topological Polar Surface Area40.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity207
SMILES
CC(=O)C(C#N)C1=CC=CC=C1
InChI
InChI=1S/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3
InChIKey
KHNWFTMUBKJWRZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Alpha-phenylacetoacetonitrile
CAS: 120065-76-1
CID: 20547
Formula: C10H9NO
MW: 159.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight159.18
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass159.068413911
Monoisotopic Mass159.068413911
Topological Polar Surface Area40.9 Ų
Heavy Atom Count12
Formal Charge0
Complexity207
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
FA17161-01A-Acetylphenylacetonitrile
TDA23245-01Alpha, alpha, alpha-trichlorotoluene-d5
FT104721Alpha, alpha, alpha-Trifluoro-o-cresol
FD83335Alpha, alpha-Difluorophenylacetic acid
AAA13425-01Alpha, alpha,2,4-Tetrachlorotoluene
GAA258304-Chloro-alpha, alpha-dimethylphenylacetic acid
YCA79014-01Alpha, alpha-Difluoro-1-naphthaleneacetic acid
SEA59245-01Alpha-casozepine
QAA76404-01Alpha-vetivone
FD108355-01Alpha-Dendrotoxin

Alternative Products

CatalogName
261064-01Alpha-Acetylphenylacetonitrile discontinued
001497α-Acetylphenylacetonitrile discontinued
258936-01A-Acetylphenylacetonitrile discontinued
235019-01A-Acetylphenylacetonitrile 99+% (HPLC) discontinued
X749416m-Xylene-alpha,alpha,alpha,alpha',alpha',alpha'-d6
TRC-X749406-10MGo-Xylene-alpha,alpha,alpha,alpha',alpha',alpha'-d6
TRC-T793525-250MLAlpha,Alpha,Alpha-Trifluorotoluene
F4100-03PFetoprotein, Alpha (alpha Fetoprotein, Alpha, alpha-Fetoprotein, Alpha, alpha-1-Fetoprotein, Alpha, Afp, alpha-Fetoglobulin)
T33399-01M-Isophthalotoluidide, alpha, alpha, alpha, alpha', alpha', alpha'-hexafluoro-4-hydroxy-
MBS5782944m-Isophthalotoluidide, alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-4-hydroxy-

Popular Products