Methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate

HCID 619692

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Basic information

CAS: 175137-08-3
Standard SMILES: COC(=O)c1sc(-c2ccc(F)cc2)cc1N
InChIKey: YIBRKYVKVWTHEM-UHFFFAOYSA-N
Molecular formula: C12H10FNO2S
Average molar mass: 251.28 g/mol
Monoisotopic mass: 251.04162778

Names & identifiers

Preferred name: Methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate
IUPAC: methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate
English name: Methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate
Molecular formula: C12H10FNO2S
Molecular weight: 251.28

Names & synonyms

methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate175137-08-3DTXSID90347279RefChem:354836DTXCID70298351MFCD00068133CHEMBL18312162-Thiophenecarboxylic acid, 3-amino-5-(4-fluorophenyl)-, methyl esterMaybridge1_003893SCHEMBL1724239HMS552I21BDBM50353368

Show more names

BUTTPARK 37\18-33TIMTEC-BB SBB005529Methyl 3-Amino-5-(4-Fluoropheyl)ThiophenMETHYL 3-AMINO-5-(4-FLUOROPHEYL)THIOPHENE-2-CARBOXYLATEmethyl 3-amino-5-(3-fluorophenyl)thiophene-2-carboxylate3-amino-5-(4-fluorophenyl)-4-methyl-2-thiophenecarboxylateMethyl3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate97%Methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate 97%

EBC-03734SBB005529AKOS000352106PS-6680DB-044046CS-0206987ST45244466EN300-1267365

Database identifiers

CAS: 175137-08-3
PubChem CID: 619692
DTXSID: DTXSID90347279
ChEMBL: CHEMBL1831216
EC Number: 671-936-0

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 80.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 282

Physicochemical properties

Melting point: 153 · 153-155°C
Boiling point: 438.8 · 438.8±45.0 °C(Predicted)
Density: 1.332 · 1.332±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 1.62 · 1.62±0.10(Predicted)
Sensitive: Stench
CAS DataBase Reference: 175137 · 175137-08-3(CAS DataBase Reference)
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
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-24/25
Hazard Note: Irritant/Stench
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.