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CAS No.: | 102123-28-4 |
---|---|
Name: | METHYL 3-AMINO-4-CYANOTHIOPHENE-2-CARBOXYLATE |
Molecular Structure: | |
Formula: | C7H6N2O2S |
Molecular Weight: | 182.20 |
Synonyms: | 3-Amino-4-cyano-2-methoxycarbonylthiophene; |
Density: | 1.4 g/cm3 |
Melting Point: | 151-152 °C |
Boiling Point: | 384.6 °C at 760 mmHg |
Flash Point: | 186.4 °C |
Hazard Symbols: | R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; |
Risk Codes: | Xn:Harmful; "> Xn:Harmful; |
PSA: | 104.35000 |
LogP: | 1.56978 |
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The CAS registry number of 2-Thiophenecarboxylicacid, 3-amino-4-cyano-, methyl ester is 102123-28-4. The systematic name is methyl 3-amino-4-cyanothiophene-2-carboxylate. In addition, the molecular formula is C7H6N2O2S and the molecular weight is 182.20. What's more, it is a harmful chemical and should be stored in a cool and dry place.
Physical properties about 2-Thiophenecarboxylicacid, 3-amino-4-cyano-, methyl ester are: (1)ACD/LogP: 2.29; (2)ACD/LogD (pH 5.5): 2.29; (3)ACD/LogD (pH 7.4): 2.29; (4)ACD/BCF (pH 5.5): 32.45; (5)ACD/BCF (pH 7.4): 32.45; (6)ACD/KOC (pH 5.5): 420.07; (7)ACD/KOC (pH 7.4): 420.07; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 81.57 Å2; (12)Index of Refraction: 1.597; (13)Molar Refractivity: 44.19 cm3; (14)Molar Volume: 129.5 cm3; (15)Polarizability: 17.51 ×10-24cm3; (16)Surface Tension: 66.2 dyne/cm; (17)Density: 1.4 g/cm3; (18)Flash Point: 186.4 °C; (19)Enthalpy of Vaporization: 63.33 kJ/mol; (20)Boiling Point: 384.6 °C at 760 mmHg; (21)Vapour Pressure: 4.05E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(N)c(sc1)C(=O)OC
(2)InChI: InChI=1/C7H6N2O2S/c1-11-7(10)6-5(9)4(2-8)3-12-6/h3H,9H2,1H3
(3)InChIKey: AEWVEROSMGRHRG-UHFFFAOYAC