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91076-94-7 molecular structure
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ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate

ChemBase ID: 142363
Molecular Formular: C13H12ClNO2S
Molecular Mass: 281.75788
Monoisotopic Mass: 281.02772731
SMILES and InChIs

SMILES:
CCOC(=O)c1c(cc(s1)c1ccc(cc1)Cl)N
Canonical SMILES:
CCOC(=O)c1sc(cc1N)c1ccc(cc1)Cl
InChI:
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

Cite this record

CBID:142363 http://www.chembase.cn/molecule-142363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
IUPAC Traditional name
ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
Synonyms
Ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
ethyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
3-氨基-5-(4-氯苯基)噻吩-2-羧酸乙酯
CAS Number
91076-94-7
MDL Number
MFCD06336766
PubChem SID
24883648
162236593
PubChem CID
2118786

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2118786 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.315462  LogD (pH = 7.4) 4.315462 
Log P 4.315462  Molar Refractivity 74.1473 cm3
Polarizability 29.202288 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107-111 °C(lit.) expand Show data source
Hydrophobicity(logP)
5.211 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335-H413 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C13H12ClNO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 649384 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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