Ethyl 4-(aminomethyl)benzoate

HCID 436161

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Basic information

CAS: 366-84-7
Standard SMILES: CCOC(=O)c1ccc(CN)cc1
InChIKey: WCTQEHGXBKFLKG-UHFFFAOYSA-N
Molecular formula: C10H13NO2
Average molar mass: 179.22 g/mol
Monoisotopic mass: 179.09462866

Names & identifiers

Preferred name: Ethyl 4-(aminomethyl)benzoate
IUPAC: ethyl 4-(aminomethyl)benzoate
English name: Ethyl 4-(aminomethyl)benzoate
Molecular formula: C10H13NO2
Molecular weight: 179.22

Names & synonyms

ethyl 4-(aminomethyl)benzoate366-84-7DTXSID50331179RefChem:343745DTXCID502822734-Aminomethyl-benzoic acid ethyl esterMFCD00748342Benzoic acid, 4-(aminomethyl)-, ethyl esterCHEMBL357501ethyl 4-aminomethylbenzoateEnamine_005917ethyl-4-aminomethylbenzoate

Show more names

Aminomethylbenzoic Acid Impurity 21

ethyl4-(aminomethyl)benzoateOprea1_315504Oprea1_365204Tranexamic Acid Impurity 63SCHEMBL687664RARECHEM AL BW 1094SCHEMBL10943131HMS1410M21

Database identifiers

CAS: 366-84-7
PubChem CID: 436161
DTXSID: DTXSID50331179
ChEMBL: CHEMBL357501
Nikkaji: J79.603D

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 215 °C · 215 °C(Solv: ethanol (64-17-5))
Boiling point: 293.9 · 293.9±23.0 °C(Predicted)
Density: 1.093 · 1.093±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
pka: 8.69 · 8.69±0.10(Predicted)
Appearance: Light yellow to yellow Liquid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 280 · P280-P310-P305+P351+P338