Ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
Basic information
- CAS
91076-94-7- Standard SMILES
CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1N- InChIKey
VOIKQRXCKXHXNF-UHFFFAOYSA-N- Molecular formula
- C13H12ClNO2S
- Average molar mass
- 281.76 g/mol
- Monoisotopic mass
- 281.0277275
Names & identifiers
- Preferred name
- Ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
- IUPAC
- ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
- English name
- Ethyl 3-amino-5-(4-chlorophenyl)thiophe&
- Molecular formula
- C13H12ClNO2S
- Molecular weight
- 281.76
Names & synonyms
Ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate91076-94-7DTXSID70366625RefChem:343316DTXCID40317664622-023-0MFCD06336766Z56995168Ethyl3-amino-5-(4-chlorophenyl)thiophene-2-carboxylateSCHEMBL1143359SBB077821AKOS000352201
Show more names
3-AMino-5-(4-chloro-phenyl)-thiophene-2-carboxylic acid ethyl ester2-Thiophenecarboxylic acid, 3-amino-5-(4-chlorophenyl)-, ethyl esterJR-8040, Ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate, 97%
AS-88456SY133262CS-0229832EN300-10123G29207Ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-cETHYL 3-AMINO-5-(4-CHLOROPHENYL)THIOPHE&F494048
Database identifiers
- CAS
91076-94-7- PubChem CID
- 2118786
- DTXSID
DTXSID70366625- EC Number
- 622-023-0
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 80.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 295
Physicochemical properties
- Melting point
- 107 · 107-111 °C (lit.)
- Boiling point
- 472.8 · 472.8±45.0 °C(Predicted)
- Density
- 1.323 · 1.323±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, protect from light
- form
- solid
- pka
- 1.53 · 1.53±0.10(Predicted)
- Appearance
- Brown to black Solid
- InChI
- 1S/C13H12ClNO2S/c1-2-17-13(16)12-10(15)7-11(18-12)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3
- InChIKey
- VOIKQRXCKXHXNF-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1sc(cc1N)-c2ccc(Cl)cc2
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335-H413
- Precautionary statements
- 261 · P261-P305+P351+P338
- PPE
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, P273, 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)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H315-H319-H335-H413
- Hazard Classifications
- Aquatic Chronic 4Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…