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114521-94-7 | 3-Butyn-1-ol, 2-chloro-2-methyl-, 1-acetate
CAS No: 114521-94-7 Catalog No: AG000EM4 MDL No:
Product Description
Catalog Number:
AG000EM4
Chemical Name:
3-Butyn-1-ol, 2-chloro-2-methyl-, 1-acetate
CAS Number:
114521-94-7
Molecular Formula:
C7H9ClO2
Molecular Weight:
160.5982
IUPAC Name:
acetic acid;2-chloro-2-methylbut-3-yn-1-ol
InChI:
InChI=1S/C5H7ClO.C2H4O2/c1-3-5(2,6)4-7;1-2(3)4/h1,7H,4H2,2H3;1H3,(H,3,4)
InChI Key:
OHHOFAYTPLRMFH-UHFFFAOYSA-N
SMILES:
CC(C#C)(COC(=O)C)Cl
Properties
Complexity:
133
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.04g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
178.612g/mol
Monoisotopic Mass:
178.04g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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