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13086-93-6 | Methanediol, 1-(4-chlorophenyl)-, 1,1-diacetate
CAS No: 13086-93-6 Catalog No: AG000V13 MDL No:
Product Description
Catalog Number:
AG000V13
Chemical Name:
Methanediol, 1-(4-chlorophenyl)-, 1,1-diacetate
CAS Number:
13086-93-6
Molecular Formula:
C11H15ClO6
Molecular Weight:
278.6862
IUPAC Name:
acetic acid;(4-chlorophenyl)methanediol
InChI:
InChI=1S/C7H7ClO2.2C2H4O2/c8-6-3-1-5(2-4-6)7(9)10;2*1-2(3)4/h1-4,7,9-10H;2*1H3,(H,3,4)
InChI Key:
DFDWZRFMEPSDLU-UHFFFAOYSA-N
SMILES:
OC(c1ccc(cc1)Cl)O.CC(=O)O.CC(=O)O
Properties
Complexity:
129
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.056g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
278.685g/mol
Monoisotopic Mass:
278.056g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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