ethyl 2-(1H-1,3-benzodiazol-2-yl)acetate

HCID 308071

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 14741-71-0
Standard SMILES: CCOC(=O)Cc1nc2ccccc2[nH]1
InChIKey: JTVPWPDLKUQDAU-UHFFFAOYSA-N
Molecular formula: C11H12N2O2
Average molar mass: 204.22 g/mol
Monoisotopic mass: 204.08987763

Names & identifiers

Preferred name: ethyl 2-(1H-1,3-benzodiazol-2-yl)acetate
IUPAC: ethyl 2-(1H-benzimidazol-2-yl)acetate
English name: (1H-Benzoimidazol-2-yl)-acetic acid ethyl ester
Molecular formula: C11H12N2O2
Molecular weight: 204.23

Names & synonyms

ethyl 2-(1H-1,3-benzodiazol-2-yl)acetateRefChem:593620829-939-114741-71-0Ethyl 2-(1H-benzo[d]imidazol-2-yl)acetate(1H-Benzoimidazol-2-yl)-acetic acid ethyl esterethyl 1H-benzimidazol-2-ylacetateethyl 2-(1H-benzimidazol-2-yl)acetate1H-BENZIMIDAZOLE-2-ACETIC ACID, ETHYL ESTERMFCD00624872ETHYL (2-BENZOIMIDAZOLYL)ACETATEEthyl 2-Benzimidazoleacetate

Show more names

Ethyl 2-benzimidazoleethyl 2-(1H-benzimidazol-2-yl)ethanoateEthyl 2-(1H-1,3-benzimidazol-2-yl)acetate1H-Benzimidazole-2-acetic acid, ethyl ester 97%

ethyl 2-benzimidazol-2-ylacetateNSC207854NSC-207854Ethyl2-(1H-benzo[d]imidazol-2-yl)acetateEN300-01371SR-01000391412ethyl (1h-benzimidazol-2-yl)acetateTimTec1_005548

Database identifiers

CAS: 14741-71-0
PubChem CID: 308071
DTXSID: DTXSID70308702
ChEMBL: CHEMBL1609224
EC Number: 829-939-1
Nikkaji: J258.196E

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 55 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 233

Physicochemical properties

Melting point: 128.5 · 128.5-129.5 °C
Boiling point: 408.3 · 408.3±28.0 °C(Predicted)
Density: 1.242 · 1.242±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 11.47 · 11.47±0.10(Predicted)
Appearance: Yellow to brown Solid
InChI: InChI=1S/C11H12N2O2/c1-2-15-11(14)7-10-12-8-5-3-4-6-9(8)13-10/h3-6H,2,7H2,1H3,(H,12,13)
InChIKey: JTVPWPDLKUQDAU-UHFFFAOYSA-N
SMILES: C1(CC(OCC)=O)NC2=CC=CC=C2N=1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H335-H302-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H335-H302-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501