-
Name
METHYL-2-ISOTHIOCYANATOTHIOPHENE-3-CARBOXYLATE
- EINECS
- CAS No. 126637-07-8
- Article Data3
- CAS DataBase
- Density 1.35 g/cm3
- Solubility
- Melting Point 59-61 °C
- Formula C7H5NO2S2
- Boiling Point 332.5 °C at 760 mmHg
- Molecular Weight 199.254
- Flash Point 154.9 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Methyl2-isothiocyanatothiophene-3-carboxylate;
- PSA 98.99000
- LogP 2.26900
3-Thiophenecarboxylicacid, 2-isothiocyanato-, methyl ester Specification
This chemical is called 3-Thiophenecarboxylicacid, 2-isothiocyanato-, methyl ester, and its IUPAC name is Methyl 2-isothiocyanatothiophene-3-carboxylate. With the molecular formula of C7H5NO2S2, its molecular weight is 199.25. The CAS registry number of this chemical is 126637-07-8. Additionally, its product categories are Isothiocyanate; Thiophene.
Other characteristics of 3-Thiophenecarboxylicacid, 2-isothiocyanato-, methyl ester can be summarised as followings: (1)ACD/LogP: 3.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.67; (4)ACD/LogD (pH 7.4): 3.67; (5)ACD/BCF (pH 5.5): 359.74; (6)ACD/BCF (pH 7.4): 359.74; (7)ACD/KOC (pH 5.5): 2350.61; (8)ACD/KOC (pH 7.4): 2350.61; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 98.99 Å2; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 52.5 cm3; (15)Molar Volume: 147.4 cm3; (16)Polarizability: 20.81×10-24cm3; (17)Surface Tension: 46.5 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 154.9 °C; (20)Enthalpy of Vaporization: 57.52 kJ/mol; (21)Boiling Point: 332.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000146 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC)c1c(/N=C=S)scc1
2.InChI: InChI=1/C7H5NO2S2/c1-10-7(9)5-2-3-12-6(5)8-4-11/h2-3H,1H3
3.InChIKey: YTIYSXJOPAFQPW-UHFFFAOYAX
4.Std. InChI: InChI=1S/C7H5NO2S2/c1-10-7(9)5-2-3-12-6(5)8-4-11/h2-3H,1H3
5.Std. InChIKey: YTIYSXJOPAFQPW-UHFFFAOYSA-N
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- 3-Thiophenecarboxylicacid, 2-[(2-chloroacetyl)amino]-4,5-dimethyl-, ethyl ester
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- 3-Thiophenecarboxylicacid, 2-amino-4-(2-furanyl)-, ethyl ester
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- 3-Thiophenecarboxylicacid, 2-amino-4-(4-fluorophenyl)-, ethyl ester
- 3-Thiophenecarboxylicacid, 2-amino-4-(4-methoxyphenyl)-, ethyl ester
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