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129332-45-2

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Basic Information
CAS No.: 129332-45-2
Name: METHYL 3-AMINO-4-CYANO-5-(METHYLTHIO)THIOPHENE-2-CARBOXYLATE
Molecular Structure:
Molecular Structure of 129332-45-2 (METHYL 3-AMINO-4-CYANO-5-(METHYLTHIO)THIOPHENE-2-CARBOXYLATE)
Formula: C8H8N2O2S2
Molecular Weight: 228.296
Synonyms: 3-Amino-4-cyano-5-(methylthio)thiophene-2-carboxylic acid methyl ester;
Density: 1.43 g/cm3
Melting Point: 203-207 °C
Boiling Point: 442.2 °C at 760 mmHg
Flash Point: 221.2 °C
Hazard Symbols: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.;
Risk Codes:  Xn:Harmful;
">  Xn:Harmful;
Safety: 26
Transport Information: UN 3439
PSA: 129.65000
LogP: 2.29168
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Specification

The 2-Thiophenecarboxylicacid, 3-amino-4-cyano-5-(methylthio)-, methyl ester, with the CAS registry number of 129332-45-2, is also known as 3-Amino-4-cyano-5-(methylthio)thiophene-2-carboxylic acid methyl ester. Its molecular formula is C8H8N2O2S2 and molecular weight is 228.29. What's more, its systematic name is Methyl 3-amino-4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should ensure the work place is well-ventilated.

Physical properties about the 2-Thiophenecarboxylicacid, 3-amino-4-cyano-5-(methylthio)-, methyl ester are: (1)ACD/LogP: 3.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.08; (4)ACD/LogD (pH 7.4): 3.08; (5)ACD/BCF (pH 5.5): 130.14; (6)ACD/BCF (pH 7.4): 130.14; (7)ACD/KOC (pH 5.5): 1135.31; (8)ACD/KOC (pH 7.4): 1135.31; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 106.87 Å2; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 56.82 cm3; (15)Molar Volume: 159.6 cm3; (16)Surface Tension: 69.2 dyne/cm; (17)Density: 1.43 g/cm3; (18)Flash Point: 221.2 °C; (19)Enthalpy of Vaporization: 69.96 kJ/mol; (20)Boiling Point: 442.2 °C at 760 mmHg; (21)Vapour Pressure: 5.11E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1c(c(sc1SC)C(=O)OC)N
(2) InChI: InChI=1/C8H8N2O2S2/c1-12-7(11)6-5(10)4(3-9)8(13-2)14-6/h10H2,1-2H3
(3) InChIKey: VBXBCNWDAJLZOC-UHFFFAOYAW