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1315567-78-2 | Benzoic acid, 4-(3-methyl-3-oxetanyl)-
CAS No: 1315567-78-2 Catalog No: AG000ZF4 MDL No:MFCD22201082
Product Description
Catalog Number:
AG000ZF4
Chemical Name:
Benzoic acid, 4-(3-methyl-3-oxetanyl)-
CAS Number:
1315567-78-2
Molecular Formula:
C11H12O3
Molecular Weight:
192.2112
MDL Number:
MFCD22201082
IUPAC Name:
4-(3-methyloxetan-3-yl)benzoic acid
InChI:
InChI=1S/C11H12O3/c1-11(6-14-7-11)9-4-2-8(3-5-9)10(12)13/h2-5H,6-7H2,1H3,(H,12,13)
InChI Key:
BLUZXLDFYTYRSO-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)C1(C)COC1
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
192.079g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
192.214g/mol
Monoisotopic Mass:
192.079g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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