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113576-14-0 | Carbonisocyanatidic acid, 4-chlorobutyl ester (9CI)
CAS No: 113576-14-0 Catalog No: AG000918 MDL No:
Product Description
Catalog Number:
AG000918
Chemical Name:
Carbonisocyanatidic acid, 4-chlorobutyl ester (9CI)
CAS Number:
113576-14-0
Molecular Formula:
C6H8ClNO3
Molecular Weight:
177.5856
IUPAC Name:
4-chlorobutyl N-(oxomethylidene)carbamate
InChI:
InChI=1S/C6H8ClNO3/c7-3-1-2-4-11-6(10)8-5-9/h1-4H2
InChI Key:
KDJGERNBWKXLIM-UHFFFAOYSA-N
SMILES:
ClCCCCOC(=O)N=C=O
Properties
Complexity:
165
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.019g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
177.584g/mol
Monoisotopic Mass:
177.019g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
55.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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