CAS No.39978-14-8,METHYL 3-AMINOTHIOPHENE-4-CARBOXYLATE HYDROCHLORIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	39978-14-8
Name:	METHYL 3-AMINOTHIOPHENE-4-CARBOXYLATE HYDROCHLORIDE
Article Data:	7

Formula:	C₆H₈ClNO₂S
Molecular Weight:	193.654
Synonyms:	4-Aminothiophene-3-carboxylicacid methyl ester hydrochloride;
Density:	1.319g/cm³
Melting Point:	203-204 °C
Boiling Point:	295.9 °C at 760 mmHg
Flash Point:	132.8 °C
Appearance:	Solid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	80.56000
LogP:	2.50010

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Specification

The CAS register number of 3-Thiophenecarboxylicacid, 4-amino-, methyl ester, hydrochloride (1:1) is 39978-14-8. It also can be called as 4-Aminothiophene-3-carboxylicacid methyl ester hydrochloride and the systematic name about this chemical is methyl 4-aminothiophene-3-carboxylate hydrochloride. The molecular formula about this chemical is C₆H₈ClNO₂S and the molecular weight is 193.65.

Physical properties about 3-Thiophenecarboxylicacid, 4-amino-, methyl ester, hydrochloride (1:1) are: (1)ACD/LogP: 1.68; (2)ACD/LogD (pH 5.5): 1.68; (3)ACD/LogD (pH 7.4): 1.68; (4)ACD/BCF (pH 5.5): 11.16; (5)ACD/BCF (pH 7.4): 11.16; (6)ACD/KOC (pH 5.5): 195.68; (7)ACD/KOC (pH 7.4): 195.72; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 57.78Å²; (12)Flash Point: 132.8 °C; (13)Enthalpy of Vaporization: 53.57 kJ/mol; (14)Boiling Point: 295.9 °C at 760 mmHg; (15)Vapour Pressure: 0.00148 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-oxo-tetrahydro-thiophene-3-carboxylic acid methyl ester at heating. This reaction will need reagent MH₂OH*HCl and solvent acetonitrile. The reaction time is 1 hour(s). The yield is about 77%.

Uses of 3-Thiophenecarboxylicacid, 4-amino-, methyl ester, hydrochloride (1:1): it can be used to produce ethyl (4-methoxycarbonyl)thiophene-3-carbamate with carbonochloridic acid ethyl ester at ambient temperature. This reaction will need reagent aq. NaOH and solvent CH₂Cl₂ with reaction time of 2 hours. The yield is about 84%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1c(N)csc1.Cl
(2)InChI: InChI=1/C6H7NO2S.ClH/c1-9-6(8)4-2-10-3-5(4)7;/h2-3H,7H2,1H3;1H
(3)InChIKey: JGIRDDQLZLXRKQ-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C6H7NO2S.ClH/c1-9-6(8)4-2-10-3-5(4)7;/h2-3H,7H2,1H3;1H
(5)Std. InChIKey: JGIRDDQLZLXRKQ-UHFFFAOYSA-N