Benzoic acid, 3-ethyl-

HCID 96207

Notes Reactions

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Basic information

CAS: 619-20-5
Standard SMILES: CCc1cccc(C(=O)O)c1
InChIKey: HXUSUAKIRZZMGP-UHFFFAOYSA-N
Molecular formula: C9H10O2
Average molar mass: 150.17 g/mol
Monoisotopic mass: 150.06807956

Names & identifiers

Preferred name: Benzoic acid, 3-ethyl-
IUPAC: 3-ethylbenzoic acid
English name: 3-ETHYLBENZOIC ACID
Molecular formula: C9H10O2
Molecular weight: 150.17

Names & synonyms

619-20-5Benzoic acid, 3-ethyl-UNII-NK9G60IQ0ANK9G60IQ0ANSC 59887NSC-59887DTXSID40210924RefChem:118402DTXCID701334153-Ethylbenzoic acid3-Ethyl-benzoic acidMFCD00045851

Show more names

3-ethylbenzenemacetic acid

3-ETHYLBENZOICACIDc3-Ethylbenzoic acidm-Ethylbenzoic Acid; NSC 59887m-ETHYLBENZOIC ACIDRARECHEM AL BO 1547Benzoic acid, 3-ethyl- (9CI)NSC598873-Athyl-benzoesaure

Database identifiers

CAS: 619-20-5
PubChem CID: 96207
DTXSID: DTXSID40210924
ChEMBL: CHEMBL98321
UNII: NK9G60IQ0A
EC Number: 196-981-9
Nikkaji: J134.744F

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 142

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point: 47 °C · 47°C
Boiling point: 271.51 °C · 271.51°C (estimate)
Density: 1 · 1,042 g/cm3
refractive index: 1.5345 · 1.5345
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 4.27 · 4.27±0.10(Predicted)
form: Solid
color: Light Brown
FDA UNII: 9 G60IQ0A · NK9G60IQ0A
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39

Safety & regulation

Safety data

risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses3-Ethylbenzoic acid is a useful synthetic intermediate, and is used as a reagent to prepare bi-aryl amines that act as M3 muscarinic acetylcholine receptor antagonists.