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15826-91-2

Basic Information
CAS No.: 15826-91-2
Name: ACETANILIDE-2,3,4,5,6-D5
Article Data: 21
Molecular Structure:
Molecular Structure of 15826-91-2 (ACETANILIDE-2,3,4,5,6-D5)
Formula: C8H4D5NO
Molecular Weight: 140.126
Synonyms: Acetanilide-2',3',4',5',6'-d5 (8CI);Acetamide,N-(phenyl-d5)- (9CI);acetamide, N-(phenyl-d5)-;N-(2H5)Phenylacetamide;
EINECS: 239-928-8
Density: 1.144 g/cm3
Melting Point: 113-115 °C(lit.)
Boiling Point: 304.5 °C at 760 mmHg
Flash Point: 173.9 °C
Hazard Symbols: HarmfulXn
Risk Codes: 22-36/37/38
Safety: 22-26-36
PSA: 29.10000
LogP: 1.71800
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Specification

The Acetamide,N-(phenyl-2,3,4,5,6-d5)-, with the CAS registry number 15826-91-2 and EINECS registry number 239-928-8, has the systematic name of N-(2H5)phenylacetamide. It is also called 2',3',4',5',6'-Pentadeuteroacetanilide. And the molecular formula of this chemical is C8H4D5NO.

The physical properties of Acetamide,N-(phenyl-2,3,4,5,6-d5)- are as following: (1)ACD/LogP: 1.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.08; (4)ACD/LogD (pH 7.4): 1.08; (5)ACD/BCF (pH 5.5): 3.91; (6)ACD/BCF (pH 7.4): 3.91; (7)ACD/KOC (pH 5.5): 92.44; (8)ACD/KOC (pH 7.4): 92.44; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 40.52 cm3; (15)Molar Volume: 122.5 cm3; (16)Polarizability: 16.06×10-24cm3; (17)Surface Tension: 41.5 dyne/cm; (18)Density: 1.144 g/cm3; (19)Flash Point: 173.9 °C; (20)Enthalpy of Vaporization: 54.49 kJ/mol; (21)Boiling Point: 304.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000871 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful if swllowed. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1c([2H])c([2H])c([2H])c([2H])c1[2H])C
(2)InChI: InChI=1/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)/i2D,3D,4D,5D,6D
(3)InChIKey: FZERHIULMFGESH-VIQYUKPQEI