4- (Dimethylphosphoryl) benzonitrile

CAT: 0127-OR1048378-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1048378-01Size:100 mg

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CAS Number

61738-49-6

MDL Number

MFCD33549332

Purity

95%

Smiles

N#CC1=CC=C(C=C1)P(C)(C)=O

Chemical Information

4-(Dimethylphosphoryl)benzonitrile

CAS Number	61738-49-6
PubChem CID	71392770
IUPAC Name	4-dimethylphosphorylbenzonitrile
Molecular Formula	C9H10NOP
Molecular Weight	179.16
XLogP	0.7
Topological Polar Surface Area	40.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	238

SMILES

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

InChI

InChI=1S/C9H10NOP/c1-12(2,11)9-5-3-8(7-10)4-6-9/h3-6H,1-2H3

InChIKey

FXDDMVHGFFJOMM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 61738-49-6

CID: 71392770

Formula: C9H10NOP

MW: 179.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	179.16
XLogP3	0.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	179.050000940
Monoisotopic Mass	179.050000940
Topological Polar Surface Area	40.9 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	238
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
OR1052918-01	4-Bromo-2- (dimethylphosphoryl) benzonitrile
OR1058812	4-Amino-2- (dimethylphosphoryl) benzonitrile
OR1047504-01	3- (Dimethylphosphoryl) benzonitrile
OR1040848-01	4- (Dimethylphosphoryl) picolinonitrile
OR1052862-01	4- (Dimethylphosphoryl) picolinic acid
OR1038263-01	4- (Dimethylphosphoryl) benzoic acid
OR1051114-01	4- (Dimethylphosphoryl) thiophene-2-carboxylic acid
OR1053711	Methyl 2-amino-4- (dimethylphosphoryl) benzoate
OR1052950-01	Methyl 4- (dimethylphosphoryl) thiophene-2-carboxylate
OR1068898-01	6- (Dimethylphosphoryl) nicotinonitrile

Catalog	Name
KAA31108-01	(Dimethylphosphoryl) benzene
GTR19267869-01	2- (DiMethylphosphoryl) benzenamine
TBW01431	2-(diMethylphosphoryl)aniline
XXB95347	2- (dimethylphosphoryl) aniline
LUD63546-01	3- (Dimethylphosphoryl) pyridine
CBA94742-01	3- (Dimethylphosphoryl) phenol
KQD93199-01	4- (Dimethylphosphoryl) piperidine
BBA72838-01	3- (Dimethylphosphoryl) aniline
DCA31424-01	3- (Dimethylphosphoryl) propanenitrile
MEB75154-01	4- (dimethylphosphoryl) aniline