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18283-27-7 | Pentanoic acid, 2-cyano-2-fluoro-3-methyl-, ethyl ester
CAS No: 18283-27-7 Catalog No: AG00245R MDL No:
Product Description
Catalog Number:
AG00245R
Chemical Name:
Pentanoic acid, 2-cyano-2-fluoro-3-methyl-, ethyl ester
CAS Number:
18283-27-7
Molecular Formula:
C9H14FNO2
Molecular Weight:
187.2114
IUPAC Name:
ethyl 2-cyano-2-fluoro-3-methylpentanoate
InChI:
InChI=1S/C9H14FNO2/c1-4-7(3)9(10,6-11)8(12)13-5-2/h7H,4-5H2,1-3H3
InChI Key:
UPAFNFMDWWFPHD-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C(CC)C)(C#N)F
NSC Number:
84026
Properties
Complexity:
233
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.101g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
187.214g/mol
Monoisotopic Mass:
187.101g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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