-
Name
5-CHLORO-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID ETHYL ESTER
- EINECS
- CAS No. 774608-88-7
- Density 1.456 g/cm3
- Solubility
- Melting Point
- Formula C5H6ClN3O2
- Boiling Point 337 °C at 760 mmHg
- Molecular Weight 175.57
- Flash Point 157.6 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Ethyl 5-chloro-1H-1,2,4-triazole-3-carboxylate;5-Chloro-1H-1,2,4-triazole-3-carboxylic acid ethyl ester;
- PSA 67.87000
- LogP 0.63480
1H-1,2,4-Triazole-3-carboxylicacid, 5-chloro-, ethyl ester Specification
The 1H-1,2,4-Triazole-3-carboxylicacid, 5-chloro-, ethyl ester, with the CAS registry number 774608-88-7, has the systematic name of Ethyl 5-chloro-1H-1,2,4-triazole-3-carboxylate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C5H6ClN3O2.
The characteristics of 1H-1,2,4-Triazole-3-carboxylicacid, 5-chloro-, ethyl ester are as followings: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 2.71; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 62.58; (8)ACD/KOC (pH 7.4): 3.06; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 67.87 Å2; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 38.16 cm3; (15)Molar Volume: 120.5 cm3; (16)Polarizability: 15.13×10-24cm3; (17)Surface Tension: 60.1 dyne/cm; (18)Density: 1.456 g/cm3; (19)Flash Point: 157.6 °C; (20)Enthalpy of Vaporization: 58.02 kJ/mol; (21)Boiling Point: 337 °C at 760 mmHg; (22)Vapour Pressure: 0.000108 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCOC(=O)c1nc([nH]n1)Cl
(2)InChI: InChI=1/C5H6ClN3O2/c1-2-11-4(10)3-7-5(6)9-8-3/h2H2,1H3,(H,7,8,9)
(3)InChIKey: WBHBIABCHFSRAJ-UHFFFAOYAH
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