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121808-12-6 | Benzoic acid, 4-(2-methyl-1-propen-1-yl)-
CAS No: 121808-12-6 Catalog No: AG00162M MDL No:
Product Description
Catalog Number:
AG00162M
Chemical Name:
Benzoic acid, 4-(2-methyl-1-propen-1-yl)-
CAS Number:
121808-12-6
Molecular Formula:
C11H12O2
Molecular Weight:
176.2118
IUPAC Name:
4-(2-methylprop-1-enyl)benzoic acid
InChI:
InChI=1S/C11H12O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-7H,1-2H3,(H,12,13)
InChI Key:
PEPSSOQTTNKEIJ-UHFFFAOYSA-N
SMILES:
CC(=Cc1ccc(cc1)C(=O)O)C
Properties
Complexity:
206
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.084g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
176.215g/mol
Monoisotopic Mass:
176.084g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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