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115008-60-1 | 3-Butyn-2-ol, 4-iodo-, phenylcarbamate (9CI)
CAS No: 115008-60-1 Catalog No: AG000FKW MDL No:
Product Description
Catalog Number:
AG000FKW
Chemical Name:
3-Butyn-2-ol, 4-iodo-, phenylcarbamate (9CI)
CAS Number:
115008-60-1
Molecular Formula:
C11H10INO2
Molecular Weight:
315.1071
IUPAC Name:
4-iodobut-3-yn-2-ol;phenylcarbamic acid
InChI:
InChI=1S/C7H7NO2.C4H5IO/c9-7(10)8-6-4-2-1-3-5-6;1-4(6)2-3-5/h1-5,8H,(H,9,10);4,6H,1H3
InChI Key:
PVJNPZYWDOSPDV-UHFFFAOYSA-N
SMILES:
CC(OC(=O)Nc1ccccc1)C#CI
Properties
Complexity:
205
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.986g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
333.125g/mol
Monoisotopic Mass:
332.986g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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