Pentamethylphenylacetonitrile

CAT: 0926-JBA68870Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-JBA68870Size:5 g

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CAS Number

34688-70-5

MDL Number

MFCD00045622

Smiles

CC1=C (C (=C (C (=C1C) C) CC#N) C) C

Molecular Formula

C13H17N

Molecular Weight

187.28 g/mol

Controlled

Chemical Information

Pentamethylphenylacetonitrile

CAS Number	34688-70-5
PubChem CID	141915
IUPAC Name	2-(2,3,4,5,6-pentamethylphenyl)acetonitrile
Molecular Formula	C13H17N
Molecular Weight	187.28
XLogP	3.4
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	14
Formal Charge	0
Complexity	221

SMILES

CC1=C(C(=C(C(=C1C)C)CC#N)C)C

InChI

InChI=1S/C13H17N/c1-8-9(2)11(4)13(6-7-14)12(5)10(8)3/h6H2,1-5H3

InChIKey

FJHYQRAQLGAUPF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 34688-70-5

CID: 141915

Formula: C13H17N

MW: 187.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	187.28
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	187.136099547
Monoisotopic Mass	187.136099547
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	221
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
sc-272011	Pentamethylphenylacetonitrile