1,3,6-Hexanetricarbonitrile

CAT: 0127-OR950627-04Size: 2.5 KgDry Ice: NoHazardous: No

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CAT#:0127-OR950627-04Size:2.5 Kg

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CAS Number

1772-25-4

MDL Number

MFCD00129792

Purity

99%

Smiles

N#CCCCC(CCC#N)C#N

Chemical Information

1,3,6-Hexanetricarbonitrile

CAS Number	1772-25-4
PubChem CID	15678
IUPAC Name	hexane-1,3,6-tricarbonitrile
Molecular Formula	C9H11N3
Molecular Weight	161.20
XLogP	0.4
Topological Polar Surface Area	71.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	12
Formal Charge	0
Complexity	253

SMILES

C(CC#N)CC(CCC#N)C#N

InChI

InChI=1S/C9H11N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-5H2

InChIKey

LNLFLMCWDHZINJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1772-25-4

CID: 15678

Formula: C9H11N3

MW: 161.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	161.20
XLogP3	0.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	161.095297364
Monoisotopic Mass	161.095297364
Topological Polar Surface Area	71.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	253
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1034669-01	6-Methyl-3,6-diazabicyclo[3.1.1]heptane dihydrochloride
PC1007206-01	6,6-Difluoro-3-azabicyclo[3.1.1]heptane hydrochloride
BII100	1,3,4,6-Tetrachloro-3-6-diphenylglycouril
OR91323-01	1,3,6-Trichloroisoquinoline
OR21207	6- (2,3-dichloro-6-nitrophenyl) -1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
OR30348-01	3,3,3',3'-Tetramethyl-1,1'-spirobiindane-5,5',6,6'-tetrol
OR1064222-01	1,6-Diphenylhexane-1,3,4,6-tetraone
OR1065206	2,6,6-Trimethylbicyclo[3.1.1]heptane
OR312234	1-Benzyl-6-tosyl-1,6-diazaspiro[3.3]heptan-3-ol
OR312235	1-Benzyl-6-tosyl-1,6-diazaspiro[3.3]heptan-3-amine

Catalog	Name
JH920049	3,6-Diazabicyclo[3.1.1]heptane, 6-methyl-
263598-01	6-Boc-3,6-diazabicyclo[3.1.1]heptane
JH915658	1- (3,6-diazabicyclo[3.1.1]heptan-6-yl) ethanone
BAA70846-01	1-Benzyl-1,2,3,6-tetrahydropyridazine-3,6-dione
HY-W048972	2,6,6-Trimethylbicyclo[3.1.1]heptan-3-ol
TRC-M302845-500MG	6-Methyl-3,6-diazabicyclo[3.1.1]heptane Dihydrochloride
NWC05481-01	6,6-difluoro-3-azabicyclo[3.1.1]heptane hydrochloride
GTR19239940-01	1,3,4,6-Tetrachloro-3α,6α-diphenylglycouril
DSB65849	1,3,6-Trichloroisoquinoline
IBA07025-01	1,3,6-Trichloropyrene