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116291-02-2 | Carbamic acid, (3-iodo-1-propynyl)-, butyl ester (9CI)
CAS No: 116291-02-2 Catalog No: AG000C4Q MDL No:
Product Description
Catalog Number:
AG000C4Q
Chemical Name:
Carbamic acid, (3-iodo-1-propynyl)-, butyl ester (9CI)
CAS Number:
116291-02-2
Molecular Formula:
C8H12INO2
Molecular Weight:
281.0908
IUPAC Name:
butyl N-(3-iodoprop-1-ynyl)carbamate
InChI:
InChI=1S/C8H12INO2/c1-2-3-7-12-8(11)10-6-4-5-9/h2-3,5,7H2,1H3,(H,10,11)
InChI Key:
CZMOVKLQUFOJAZ-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)NC#CCI
Properties
Complexity:
192
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.991g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
281.093g/mol
Monoisotopic Mass:
280.991g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Positivity ratio and reaction index: patch-test quality-control metrics applied to the north american contact dermatitis group database. | Dermatitis : contact, atopic, occupational, drug 20100101 |
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