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114978-77-7 | 2-Butyn-1-ol, 4-bromo-, 1-benzoate
CAS No: 114978-77-7 Catalog No: AG000FIH MDL No:
Product Description
Catalog Number:
AG000FIH
Chemical Name:
2-Butyn-1-ol, 4-bromo-, 1-benzoate
CAS Number:
114978-77-7
Molecular Formula:
C11H9BrO2
Molecular Weight:
253.0920
IUPAC Name:
benzoic acid;4-bromobut-2-yn-1-ol
InChI:
InChI=1S/C7H6O2.C4H5BrO/c8-7(9)6-4-2-1-3-5-6;5-3-1-2-4-6/h1-5H,(H,8,9);6H,3-4H2
InChI Key:
JKWMYYBDFMQMCE-UHFFFAOYSA-N
SMILES:
BrCC#CCOC(=O)c1ccccc1
Properties
Complexity:
180
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.989g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
271.11g/mol
Monoisotopic Mass:
269.989g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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