Ethyl 3-aminobenzo[b]thiophene-2-carboxylate
Basic information
- CAS
34761-09-6- Standard SMILES
CCOC(=O)c1sc2ccccc2c1N- InChIKey
XZSFZYVMRZLUOJ-UHFFFAOYSA-N- Molecular formula
- C11H11NO2S
- Average molar mass
- 221.28 g/mol
- Monoisotopic mass
- 221.05104977
Names & identifiers
- Preferred name
- Ethyl 3-aminobenzo[b]thiophene-2-carboxylate
- IUPAC
- ethyl 3-amino-1-benzothiophene-2-carboxylate
- English name
- 3-Amino-benzo[b]thiophene-2-carboxylic acid ethyl ester
- Molecular formula
- C11H11NO2S
- Molecular weight
- 221.28
Names & synonyms
34761-09-6ethyl 3-aminobenzo[b]thiophene-2-carboxylateethyl 3-amino-1-benzothiophene-2-carboxylateethyl 3-aminobenzothiophene-2-carboxylate3-AMINO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID ETHYL ESTERMFCD00661903Benzo[b]thiophene-2-carboxylic acid, 3-amino-, ethyl esterZINC145157F1606-00803-Aminobenzo[b]thiophene-2-carboxylic acid ethyl esterZINC00145157Maybridge1_003360
Show more names
AKOS 926133-aminobenzothiophene-2-carboxylic acid ethyl ester3-amino-2-benzothiophenecarboxylic acid ethyl ester1-(3-fluorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic Acid
SCHEMBL7215848CHEMBL3219016SCHEMBL31026879HMS551A16DTXSID60352658XZSFZYVMRZLUOJ-UHFFFAOYSA-NSMSSF-0002999ALBB-021576
Database identifiers
- CAS
34761-09-6- PubChem CID
- 731510
- DTXSID
DTXSID60352658- ChEMBL
CHEMBL3219016- EC Number
- 127-292-3
- Nikkaji
- J2.418.312B
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 80.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 247
Physicochemical properties
- Melting point
- 82 ℃ · ca 82℃ subl.
- Boiling point
- 373.4 · 373.4±22.0 °C(Predicted)
- Density
- 1.303 · 1.303±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- 0.83 · 0.83±0.10(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C11H11NO2S/c1-2-14-11(13)10-9(12)7-5-3-4-6-8(7)15-10/h3-6H,2,12H2,1H3
- InChIKey
- XZSFZYVMRZLUOJ-UHFFFAOYSA-N
- SMILES
- C12=CC=CC=C1C(N)=C(C(OCC)=O)S2
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- HS Code
- 2934999090 · 2934999090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
5 records
Compound notes
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