CAS 23676-08-6 Methyl 4-ethoxybenzoate (HCID 90231)

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Basic information

CAS: 23676-08-6
Standard SMILES: CCOc1ccc(C(=O)OC)cc1
InChIKey: RNHXTCZZACTEMK-UHFFFAOYSA-N
Molecular formula: C10H12O3
Average molar mass: 180.2 g/mol
Monoisotopic mass: 180.07864424

Names & identifiers

Preferred name: Methyl 4-ethoxybenzoate
IUPAC: methyl 4-ethoxybenzoate
English name: Methyl 4-ethoxybenzoate
Molecular formula: C10H12O3
Molecular weight: 180.2

Names & synonyms

Methyl 4-ethoxybenzoate23676-08-6Methyl p-ethoxybenzoateBenzoic acid, 4-ethoxy-, methyl esterAI3-20348DTXSID50178344NSC 8378EINECS 245-817-54-Ethoxybenzoic acid, methyl esterRefChem:157608DTXCID80100835245-817-5

Show more names

AKOS BBS-00004579RARECHEM AL BF 0088Methyl 4-ethoxybenzoMethyl-4-ethoxybenzaoteMETHYL P-ETHOXY BENZOATEMethyl 4-ethoxybenzoate,97%Methyl-4-Ethoxybenzoate 98%4-Ethoxybenzoesαuremethylester

RNHXTCZZACTEMK-UHFFFAOYSA-N4-Ethoxybenzoic acid methyl esterMFCD00017264Methyl 4-EthyloxybenzoateMethyl4-ethoxybenzoateSCHEMBL2041754-Ethoxy-benzoic acid methyl esterAKOS000269699

Database identifiers

CAS: 23676-08-6
PubChem CID: 90231
DTXSID: DTXSID50178344
EC Number: 245-817-5
Nikkaji: J242.644G

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 160

Physicochemical properties

Melting point: 36 · 36-38°C
Boiling point: 160 °C · 160°C 20mm
Density: 1.1272 · 1.1272 (rough estimate)
refractive index: 1.516 · 1.5160 (estimate)
Flash point: 160 °C/20mm · 160°C/20mm
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Almost white
Water Solubility: Soluble in alcohol and ether. Insoluble in water.
BRN: 2691838 · 2691838
LogP: 2.8 · 2.800 (est)
CAS DataBase Reference: 23676 · 23676-08-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302

Safety & regulation

Safety data

hs_code: 29189990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H302
Precautionary statements: P264-P270-P330-P501

Chemistry & industry

Applications

UsesMethyl 4-ethoxybenzoate is used in the preparation of 4- ethoxybenzoic acid by reacting with aluminum tribromide. It is involved in the preparation of apricoxib, which is a selective cyclooxygenase inhibitor.