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| CAS No.: | 743357-99-5 |
|---|---|
| Name: | 2-Amino-2'-chloroacetophenone |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C8H8ClNO |
| Molecular Weight: | 169.611 |
| Synonyms: | 2-Amino-1-(2-chlorophenyl)ethanone;2-Amino-2'-chloroacetophenone; |
| Density: | 1.241 g/cm3 |
| Boiling Point: | 256.9 °C at 760 mmHg |
| Flash Point: | 109.2 °C |
| PSA: | 43.09000 |
| LogP: | 2.18170 |
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Specification
The systematic name of Ethanone,2-amino-1-(2-chlorophenyl)- is 2-amino-1-(2-chlorophenyl)ethanone. With the CAS registry number 743357-99-5, it is also named as 2-Amino-2'-chloroacetophenone. In addition, its molecular formula is C8H8ClNO and its molecular weight is 169.61.
The other characteristics of Ethanone,2-amino-1-(2-chlorophenyl)- can be summarized as: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.02; (4)ACD/LogD (pH 7.4): 1.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.23; (7)ACD/KOC (pH 5.5): 6.25; (8)ACD/KOC (pH 7.4): 92.41; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 44.71 cm3; (15)Molar Volume: 136.5 cm3; (16)Polarizability: 17.72×10-24cm3; (17)Surface Tension: 46.8 dyne/cm; (18)Density: 1.241 g/cm3; (19)Flash Point: 109.2 °C; (20)Enthalpy of Vaporization: 49.45 kJ/mol; (21)Boiling Point: 256.9 °C at 760 mmHg; (22)Vapour Pressure: 0.015 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1ccccc1Cl)CN
(2)InChI: InChI=1/C8H8ClNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4H,5,10H2
(3)InChIKey: VDSDKOOEBXFJCU-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C8H8ClNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4H,5,10H2
(5)Std. InChIKey: VDSDKOOEBXFJCU-UHFFFAOYSA-N