Benzoic acid, 4-fluoro-2-methyl-, ethyl ester

HCID 18920184CAS 167758-88-5

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)c1ccc(F)cc1C
InChIKey: RLCFHMSCTWXLTQ-UHFFFAOYSA-N
Molecular formula: C10H11FO2
Average molar mass: 182.19 g/mol
Monoisotopic mass: 182.07430781

Names & identifiers

Preferred name: Benzoic acid, 4-fluoro-2-methyl-, ethyl ester
IUPAC: ethyl 4-fluoro-2-methylbenzoate
English name: ethyl 4-fluoro-2-methylbenzoate
Molecular formula: C10H11FO2
Molecular weight: 182.19

Names & synonyms

167758-88-5Benzoic acid, 4-fluoro-2-methyl-, ethyl esterRefChem:565988ETHYL 4-FLUORO-2-METHYLBENZOATE4-Fluoro-2-methylbenzoic acid ethyl esterMFCD06204529Ethyl 4-fluoro-2-methyl-benzoateethyl 5-fluoro-o-toluateSCHEMBL5247862SCHEMBL23706569DTXSID601022760SGA75888

Show more names

4-fluoro-2-methyl-Benzoic acid ethyl ester (9CI ACI)Benzoic acid, 4-fluoro-2-methyl-, ethyl ester (9CI, ACI)

AKOS006293745ETHYL4-FLUORO-2-METHYLBENZOATEBS-21698SY200019DB-085910CS-0159919D97334EN300-204884

Database identifiers

CAS: 167758-88-5
PubChem CID: 18920184
DTXSID: DTXSID601022760

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 182

Physicochemical properties

Boiling point: 226.2 · 226.2±20.0 °C(Predicted)
Density: 1.108 · 1.108±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
Appearance: Colorless to light yellow Liquid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
TSCA: TSCA listed