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113661-86-2 | Cyclohexanecarbonitrile, chloro[(heptyloxy)methyl]methyl- (9CI)
CAS No: 113661-86-2 Catalog No: AG00098P MDL No:
Product Description
Catalog Number:
AG00098P
Chemical Name:
Cyclohexanecarbonitrile, chloro[(heptyloxy)methyl]methyl- (9CI)
CAS Number:
113661-86-2
Molecular Formula:
C16H28ClNO
Molecular Weight:
285.8526
IUPAC Name:
2-chloro-2-(heptoxymethyl)-1-methylcyclohexane-1-carbonitrile
InChI:
InChI=1S/C16H28ClNO/c1-3-4-5-6-9-12-19-14-16(17)11-8-7-10-15(16,2)13-18/h3-12,14H2,1-2H3
InChI Key:
JXQHWTFIFLANAQ-UHFFFAOYSA-N
SMILES:
CCCCCCCOCC1(Cl)CCCCC1(C)C#N
Properties
Complexity:
311
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285.186g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
285.856g/mol
Monoisotopic Mass:
285.186g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
33A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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