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180516-85-2 | Benzoic acid, 4-(1-hexyn-1-yl)-
CAS No: 180516-85-2 Catalog No: AG00222C MDL No:
Product Description
Catalog Number:
AG00222C
Chemical Name:
Benzoic acid, 4-(1-hexyn-1-yl)-
CAS Number:
180516-85-2
Molecular Formula:
C13H14O2
Molecular Weight:
202.2491
IUPAC Name:
4-hex-1-ynylbenzoic acid
InChI:
InChI=1S/C13H14O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-4H2,1H3,(H,14,15)
InChI Key:
RSFSWQRWLDUJQQ-UHFFFAOYSA-N
SMILES:
CCCCC#Cc1ccc(cc1)C(=O)O
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
202.099g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
202.253g/mol
Monoisotopic Mass:
202.099g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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