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88388-50-5 | 3-Buten-1-ol, 3,4,4-trichloro-2-methyl-, propanoate
CAS No: 88388-50-5 Catalog No: AG004LJI MDL No:
Product Description
Catalog Number:
AG004LJI
Chemical Name:
3-Buten-1-ol, 3,4,4-trichloro-2-methyl-, propanoate
CAS Number:
88388-50-5
Molecular Formula:
C8H13Cl3O3
Molecular Weight:
263.5460
IUPAC Name:
propanoic acid;3,4,4-trichloro-2-methylbut-3-en-1-ol
InChI:
InChI=1S/C5H7Cl3O.C3H6O2/c1-3(2-9)4(6)5(7)8;1-2-3(4)5/h3,9H,2H2,1H3;2H2,1H3,(H,4,5)
InChI Key:
AHXHGIWDBKHWLR-UHFFFAOYSA-N
SMILES:
OCC(C(=C(Cl)Cl)Cl)C.CCC(=O)O
Properties
Complexity:
158
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.993g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
263.539g/mol
Monoisotopic Mass:
261.993g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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