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1255099-13-8 | Benzoic acid, 3-ethynyl-4-methyl-, methyl ester
CAS No: 1255099-13-8 Catalog No: AG000NRH MDL No:MFCD17926442
Product Description
Catalog Number:
AG000NRH
Chemical Name:
Benzoic acid, 3-ethynyl-4-methyl-, 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
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