Propanoic acid,2-isothiocyanato-, methyl ester supplier

Name
METHYL 2-ISOTHIOCYANATO PROPIONATE
EINECS
CAS No. 21055-39-0
Article Data3
CAS DataBase
Density 1.13 g/cm³
Solubility
Melting Point
Formula C₅H₇NO₂S
Boiling Point 198.8 °C at 760 mmHg
Molecular Weight 145.182
Flash Point 74 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Propionicacid, 2-isothiocyanato-, methyl ester (7CI,8CI);Propanoic acid,2-isothiocyanato-, methyl ester, (?à)-;
PSA 70.75000
LogP 0.65070

Propanoic acid,2-isothiocyanato-, methyl ester Specification

The CAS registry number of Propanoic acid,2-isothiocyanato-, methyl ester is 21055-39-0. This chemical is also named as Methyl 2-isothiocyanatopropanoate. In addition, its molecular formula is C₅H₇NO₂S and molecular weight is 145.18. Its systematic name is called methyl N-(thioxomethylidene)alaninate.

Physical properties about Propanoic acid,2-isothiocyanato-, methyl ester are: (1)ACD/LogP: 1.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.39; (4)ACD/LogD (pH 7.4): 1.39; (5)ACD/BCF (pH 5.5): 6.66; (6)ACD/BCF (pH 7.4): 6.66; (7)ACD/KOC (pH 5.5): 135.24; (8)ACD/KOC (pH 7.4): 135.24; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.501; (13)Molar Refractivity: 37.83 cm³; (14)Molar Volume: 128.2 cm³; (15)Surface Tension: 32.3 dyne/cm; (16)Density: 1.13 g/cm³; (17)Flash Point: 74 °C; (18)Enthalpy of Vaporization: 43.5 kJ/mol; (19)Boiling Point: 198.8 °C at 760 mmHg; (20)Vapour Pressure: 0.352 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C(/N=C=S)C
(2)InChI: InChI=1/C5H7NO2S/c1-4(6-3-9)5(7)8-2/h4H,1-2H3
(3)InChIKey: LFRBLTIOKKCLSD-UHFFFAOYAN

Product Name

METHYL 2-ISOTHIOCYANATO PROPIONATE

Propanoic acid,2-isothiocyanato-, methyl ester Specification

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