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Home> Hot Product Listed B   > Benzoic acid,3-phenoxy-, methyl ester

Benzoic acid,3-phenoxy-, methyl ester

Iupac Name:methyl 3-phenoxybenzoate
CAS No.:50789-43-0
EINECS(EC#):256-764-2
Molecular Weight:228.24
Molecular Formula:C14H12 O3 (Products with the same molecular formula)
MOL File:50789-43-0.mol
Names and Identifiers
Synonyms

3-Methoxycarbonyldiphenylether Methyl 3-phenoxybenzoateBenzoic acid,3-phenoxy-, methyl ester

Inchi
InChI=1/C14H12O3/c1-16-14(15)11-6-5-9-13(10-11)17-12-7-3-2-4-8-12/h2-10H,1H3
Canonical Smiles
COC(=O)C1=CC(=CC=C1)OC2=CC=CC=C2
Properties
Density
1.153g/cm3
Boiling Point
334.4°C at 760 mmHg
Refractive Index
1.565
Flash Point
138.2°C
Safety and Handling
Hazard Codes
Xi
Reach Info
Precursor and Product
Computational chemical data

Molecular Weight:228.24328 [g/mol]
Molecular Formula:C14H12O3
XLogP3:4.2
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:4
Exact Mass:228.078644
MonoIsotopic Mass:228.078644
Topological Polar Surface Area:35.5
Heavy Atom Count:17
Formal Charge:0
Complexity:246
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Ring Count:2
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:33