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2345-34-8 | Benzoic acid, 4-(acetyloxy)-
CAS No: 2345-34-8 Catalog No: AG002NA4 MDL No:MFCD00002540
Product Description
Catalog Number:
AG002NA4
Chemical Name:
Benzoic acid, 4-(acetyloxy)-
CAS Number:
2345-34-8
Molecular Formula:
C9H8O4
Molecular Weight:
180.1574
MDL Number:
MFCD00002540
IUPAC Name:
4-acetyloxybenzoic acid
InChI:
InChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)
InChI Key:
GDBUZIKSJGRBJP-UHFFFAOYSA-N
SMILES:
CC(=O)Oc1ccc(cc1)C(=O)O
EC Number:
219-066-9
NSC Number:
11340
Properties
Complexity:
204
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.042g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
180.159g/mol
Monoisotopic Mass:
180.042g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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