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76981-88-9

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Basic Information
CAS No.: 76981-88-9
Name: 2-(2-CHLORO-ACETYLAMINO)-5,6,7,8-TETRAHYDRO-4H-CYCLOHEPTA[B]THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER
Molecular Structure:
Molecular Structure of 76981-88-9 (2-(2-CHLORO-ACETYLAMINO)-5,6,7,8-TETRAHYDRO-4H-CYCLOHEPTA[B]THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER)
Formula: C14H18ClNO3S
Molecular Weight: 315.821
Synonyms: 4H-Cyclohepta[b]thiophene-3-carboxylicacid, 2-[(chloroacetyl)amino]-5,6,7,8-tetrahydro-, ethyl ester (9CI);
Density: 1.303 g/cm3
Boiling Point: 528.1 °C at 760 mmHg
Flash Point: 273.2 °C
Hazard Symbols: IrritantXi
PSA: 83.64000
LogP: 3.44400
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  • 2-(2-Chloro-acetylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester

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    76981-88-9

    2-(2-Chloro-acetylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester

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Specification

The 4H-Cyclohepta[b]thiophene-3-carboxylicacid, 2-[(2-chloroacetyl)amino]-5,6,7,8-tetrahydro-, ethyl ester, with the CAS registry number 76981-88-9, is also known as 2-(2-Chloro-acetylamino)-5,6,7,8-tetrahydro-4h-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester. This chemical's molecular formula is C14H18ClNO3S and molecular weight is 315.82. What's more, its systematic name is called Ethyl 2-[(chloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate. When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin eyes and respiratory system or other mucous membranes.

Physical properties about 4H-Cyclohepta[b]thiophene-3-carboxylicacid, 2-[(2-chloroacetyl)amino]-5,6,7,8-tetrahydro-, ethyl ester are: (1)ACD/LogP: 4.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.96; (4)ACD/LogD (pH 7.4): 4.96; (5)ACD/BCF (pH 5.5): 3467.99; (6)ACD/BCF (pH 7.4): 3467.92; (7)ACD/KOC (pH 5.5): 11900.96; (8)ACD/KOC (pH 7.4): 11900.73; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 74.85 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 81.56 cm3; (15)Molar Volume: 242.3 cm3; (16)Surface Tension: 49.7 dyne/cm; (17)Density: 1.303 g/cm3; (18)Flash Point: 273.2 °C; (19)Enthalpy of Vaporization: 80.28 kJ/mol; (20)Boiling Point: 528.1 °C at 760 mmHg; (21)Vapour Pressure: 3.07E-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: ClCC(=O)Nc1sc2c(c1C(=O)OCC)CCCCC2
(2) InChI: InChI=1/C14H18ClNO3S/c1-2-19-14(18)12-9-6-4-3-5-7-10(9)20-13(12)16-11(17)8-15/h2-8H2,1H3,(H,16,17)
(3) InChIKey: BPXRKUOHWSBUQS-UHFFFAOYAJ