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33577-99-0

33577-99-0 | Benzoic acid, 2-ethynyl-, methyl ester

CAS No: 33577-99-0 Catalog No: AG0038SL MDL No:MFCD12547057

Product Description

Catalog Number:
AG0038SL
Chemical Name:
Benzoic acid, 2-ethynyl-, methyl ester
CAS Number:
33577-99-0
Molecular Formula:
C10H8O2
Molecular Weight:
160.1693
MDL Number:
MFCD12547057
IUPAC Name:
methyl 2-ethynylbenzoate
InChI:
InChI=1S/C10H8O2/c1-3-8-6-4-5-7-9(8)10(11)12-2/h1,4-7H,2H3
InChI Key:
LBMDZNOARBBHHG-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccccc1C#C
NSC Number:
649436

Properties

Complexity:
211  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
160.052g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
160.172g/mol
Monoisotopic Mass:
160.052g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6  

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