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178742-95-5 | Benzoic acid, 3-ethynyl-, ethyl ester
CAS No: 178742-95-5 Catalog No: AG0026AH MDL No:MFCD13195274
Product Description
Catalog Number:
AG0026AH
Chemical Name:
Benzoic acid, 3-ethynyl-, ethyl ester
CAS Number:
178742-95-5
Molecular Formula:
C11H10O2
Molecular Weight:
174.1959
MDL Number:
MFCD13195274
IUPAC Name:
ethyl 3-ethynylbenzoate
InChI:
InChI=1S/C11H10O2/c1-3-9-6-5-7-10(8-9)11(12)13-4-2/h1,5-8H,4H2,2H3
InChI Key:
DIZFWJVCPSJKGW-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cccc(c1)C#C
Properties
Complexity:
224
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.068g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
174.199g/mol
Monoisotopic Mass:
174.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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