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130421-67-9 | Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butyn-1-yl ester
CAS No: 130421-67-9 Catalog No: AG000UEW MDL No:
Product Description
Catalog Number:
AG000UEW
Chemical Name:
Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butyn-1-yl ester
CAS Number:
130421-67-9
Molecular Formula:
C13H14INO2
Molecular Weight:
343.1602
IUPAC Name:
4-(dimethylamino)but-2-ynyl 3-iodobenzoate
InChI:
InChI=1S/C13H14INO2/c1-15(2)8-3-4-9-17-13(16)11-6-5-7-12(14)10-11/h5-7,10H,8-9H2,1-2H3
InChI Key:
JPNCLQATIZYJRU-UHFFFAOYSA-N
SMILES:
CN(CC#CCOC(=O)c1cccc(c1)I)C
Properties
Complexity:
316
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
343.007g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
343.164g/mol
Monoisotopic Mass:
343.007g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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