Home Other Building Blocks 3-Ethynyl-4-methyl-benzoic acid methyl ester

3-Ethynyl-4-methyl-benzoic acid methyl ester

CAS No.:
1255099-13-8
Catalog Number:
AG000NRH
Molecular Formula:
C11H10O2
Molecular Weight:
174.1959
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Product Description
Catalog Number:
AG000NRH
Chemical Name:
3-Ethynyl-4-methyl-benzoic acid methyl ester
CAS Number:
1255099-13-8
Molecular Formula:
C11H10O2
Molecular Weight:
174.1959
MDL Number:
MFCD17926442
IUPAC Name:
methyl 3-ethynyl-4-methylbenzoate
InChI:
InChI=1S/C11H10O2/c1-4-9-7-10(11(12)13-3)6-5-8(9)2/h1,5-7H,2-3H3
InChI Key:
IJWDCLWLOGCXOQ-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)C#C)C
Properties
Complexity:
236  
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:
3  
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4  
Properties