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70679-89-9 | Benzoic acid, 4-(acetyloxy)-3-chloro-
CAS No: 70679-89-9 Catalog No: AG005GUV MDL No:
Product Description
Catalog Number:
AG005GUV
Chemical Name:
Benzoic acid, 4-(acetyloxy)-3-chloro-
CAS Number:
70679-89-9
Molecular Formula:
C9H7ClO4
Molecular Weight:
214.6025
IUPAC Name:
4-acetyloxy-3-chlorobenzoic acid
InChI:
InChI=1S/C9H7ClO4/c1-5(11)14-8-3-2-6(9(12)13)4-7(8)10/h2-4H,1H3,(H,12,13)
InChI Key:
XOGBRRBOCDIKSR-UHFFFAOYSA-N
SMILES:
CC(=O)Oc1ccc(cc1Cl)C(=O)O
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.003g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
214.601g/mol
Monoisotopic Mass:
214.003g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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