Ethyl 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
Basic information
- CAS
350989-70-7- Standard SMILES
CCOC(=O)c1c(N)sc(C)c1-c1ccc(F)cc1- InChIKey
JKQGEOJZNXXFDI-UHFFFAOYSA-N- Molecular formula
- C14H14FNO2S
- Average molar mass
- 279.33 g/mol
- Monoisotopic mass
- 279.07292802
Names & identifiers
- Preferred name
- Ethyl 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
- IUPAC
- ethyl 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
- English name
- 2-Amino-4-(4-fluoro-phenyl)-5-methyl-thiophene-3-carboxylic acid ethyl ester
- Molecular formula
- C14H14FNO2S
- Molecular weight
- 279.33
Names & synonyms
ethyl 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate350989-70-7DTXSID50351837ethyl 2-amino-4-(4-fluorophenyl)-5-methyl-3-thiophenecarboxylateRefChem:594148DTXCID30302903854-941-4MFCD019220312-Amino-4-(4-fluoro-phenyl)-5-methyl-thiophene-3-carboxylic acid ethyl esterCBMicro_046777F1441-0054SCHEMBL3383816
Show more names
AURORA 21213CHEMBRDG-BB 30008993-Thiophenecarboxylic acid, 2-amino-4-(4-fluorophenyl)-5-methyl-2-amino-4-(4-fluorophenyl)-5-methyl-3-thiophenecarboxylic acid ethyl ester3-Thiophenecarboxylic acid, 2-amino-4-(4-fluorophenyl)-5-methyl-, ethyl esterethyl 2-amino-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate(SALTDATA: FREE)
ALBB-001786BBL013634Ethyl 2-amino-4-(4-fluorophenyl)-5-methyl-thiophene-3-carboxylateSTK298780AKOS000116451VS-03897BIM-0046760.P001CS-0307699
Database identifiers
- CAS
350989-70-7- PubChem CID
- 711206
- DTXSID
DTXSID50351837- EC Number
- 854-941-4
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 80.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 321
Physicochemical properties
- Boiling point
- 384.9 · 384.9±42.0 °C(Predicted)
- Density
- 1.261 · 1.261±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 0.13 · 0.13±0.14(Predicted)
- InChI
- 1S/C14H14FNO2S/c1-3-18-14(17)12-11(8(2)19-13(12)16)9-4-6-10(15)7-5-9/h4-7H,3,16H2,1-2H3
- InChIKey
- JKQGEOJZNXXFDI-UHFFFAOYSA-N
- SMILES
- NC(S1)=C(C(OCC)=O)C(C2=CC=C(F)C=C2)=C1C
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319-H315-H335
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319-H315-H335
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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Related reactions
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Compound notes
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