Basic information
- CAS
350989-77-4- Standard SMILES
CCOC(=O)c1c(N)sc(C)c1-c1ccc(Cl)cc1- InChIKey
PJCFNTKRSCPMFG-UHFFFAOYSA-N- Molecular formula
- C14H14ClNO2S
- Average molar mass
- 295.8 g/mol
- Monoisotopic mass
- 295.0433776
Names & identifiers
- Preferred name
- Ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
- IUPAC
- ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
- English name
- 3-Thiophenecarboxylic acid, 2-amino-4-(4-chlorophenyl)-5-methyl-, ethyl ester
- Molecular formula
- C14H14ClNO2S
- Molecular weight
- 295.78
Names & synonyms
ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate350989-77-4DTXSID10351838RefChem:342606DTXCID90302904MFCD01921958ethyl 2-amino-4-(4-chlorophenyl)-5-methyl-3-thiophenecarboxylateCBMicro_046608SCHEMBL21247139ALBB-001776BBL013635SBB015662
Show more names
AURORA 21214ZINC00102702AK-968/13779331CHEMBRDG-BB 3000887OTAVA-BB BB72133305042-Chloro-5-AMine-benzene-sulfon-N- (2,4-DiMethylbenzenaMine)
STK4088483-Thiophenecarboxylicacid, 2-amino-4-(4-chlorophenyl)-5-methyl-, ethyl esterAKOS000273055AT377453-THIOPHENECARBOXYLIC ACID, 2-AMINO-4-(4-CHLOROPHENYL)-5-METHYL-, ETHYL ESTERVS-03898BIM-0046500.P001DB-027745
Database identifiers
- CAS
350989-77-4- PubChem CID
- 711209
- DTXSID
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 80.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 321
Physicochemical properties
- Melting point
- 92 · 92-95℃
- Boiling point
- 411.2 · 411.2±45.0 °C(Predicted)
- Density
- 1.291 · 1.291±0.06 g/cm3(Predicted)
- pka
- 0.03 · 0.03±0.14(Predicted)
- form
- solid
- InChI
- 1S/C14H14ClNO2S/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
- PJCFNTKRSCPMFG-UHFFFAOYSA-N
- SMILES
- NC(S1)=C(C(OCC)=O)C(C2=CC=C(Cl)C=C2)=C1C
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- 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
- WGK Germany
- 3 · WGK 3
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]
P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
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
- H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 4
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers8 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
天成化工(江苏)有限公司0512-66387919 18662433356 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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