4-Isopropylbenzonitrile

CAT: 0926-NAA81633Size: 50 gDry Ice: NoHazardous: No

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CAT#:0926-NAA81633Size:50 g

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CAS Number

13816-33-6

MDL Number

MFCD00052966

Smiles

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

Molecular Formula

C10H11N

Molecular Weight

145.2 g/mol

Controlled

Chemical Information

4-Isopropylbenzonitrile

CAS Number	13816-33-6
PubChem CID	26289
IUPAC Name	4-propan-2-ylbenzonitrile
Molecular Formula	C10H11N
Molecular Weight	145.20
XLogP	3
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	155

SMILES

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

InChI

InChI=1S/C10H11N/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3

InChIKey

YFDJCWXBKWRDPW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13816-33-6

CID: 26289

Formula: C10H11N

MW: 145.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	145.20
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	145.089149355
Monoisotopic Mass	145.089149355
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	155
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
ZDC71706-01	4-Bromo-2-isopropylbenzonitrile
JXB85075-01	4,4,4-Trifluorobutanethioamide
FT77427	4,4,4-Trifluorovaline
AAA46134	4,4,4-Trifluorobutanamide
AAA40687	4,4,4-Trifluorobutanal
FE60063-01	Ethyl 4,4,4-Trichloroacetoacetate
HCA98858-01	4- (4'-Bromophenyl) -4-hydroxypiperidine
IC20325-01	4- (4-Chlorophenyl) -4-hydroxypiperidine
BAA53282-01	4- (4-Methylbenzenesulfonate) -4-isoquinolinol
FCA23456-01	4- (4-Methoxyphenyl) -4-oxobutanenitrile

Catalog	Name
sc-256783	4-isopropylbenzonitrile
OR78457-01	4-Hydroxy-3-isopropylbenzonitrile
OR1096777	4-Bromo-2-isopropylbenzonitrile
OR1049783	4-Bromo-3-isopropylbenzonitrile
sc-506354	3-Bromo-5-isopropylbenzonitrile
OR31008-01	2-Hydroxy-5-isopropylbenzonitrile
OR1046126-01	3-Hydroxy-2-isopropylbenzonitrile
OR81805-01	2-Amino-5-isopropylbenzonitrile
PC6412	4,4,4-Trifluorobutyl 4,4,4-trifluorobutanoate
PC5215	4,4,4,4',4',4'-Hexafluorovaline hydrochloride