Methyl 2-hydroxy-4-(2,2,3,3,3-pentafluoropropoxy)benzoate

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Basic information

CAS: 651331-87-2
Standard SMILES: COC(=O)c1ccc(OCC(F)(F)C(F)(F)F)cc1O
InChIKey: UTTWCYJNKJTMHO-UHFFFAOYSA-N
Molecular formula: C11H9F5O4
Average molar mass: 300.18 g/mol
Monoisotopic mass: 300.04209957

Names & identifiers

Preferred name: Methyl 2-hydroxy-4-(2,2,3,3,3-pentafluoropropoxy)benzoate
IUPAC: methyl 2-hydroxy-4-(2,2,3,3,3-pentafluoropropoxy)benzoate

Names & synonyms

Methyl 2-hydroxy-4-(2,2,3,3,3-pentafluoropropoxy)benzoate651331-87-2DTXSID60435793RefChem:354304DTXCID00386619Benzoic acid, 2-hydroxy-4-(2,2,3,3,3-pentafluoropropoxy)-, methyl esterSCHEMBL4406753methyl-2-hydroxy-4-(2,2,3,3,3-pentafluoropropoxy)-benzoate

Database identifiers

CAS: 651331-87-2
PubChem CID: 10108798
DTXSID: DTXSID60435793

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 9
Rotatable bonds: 5
Heavy atoms: 20
Formal charge: 0
Complexity: 344

Related reactions

2 records

New reaction record

HRID 152948As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 733289As reactantuspto-grants-2009_09

Compound notes

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