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| CAS No.: | 1789-30-6 |
|---|---|
| Name: | (2-Amino-5-chlorophenyl)-cyclohexylmethanone |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C13H16ClNO |
| Molecular Weight: | 237.729 |
| Synonyms: | Ketone,2-amino-5-chlorophenyl cyclohexyl (7CI,8CI);(2-Amino-5-chlorophenyl)cyclohexylmethanone; |
| EINECS: | 217-252-4 |
| Density: | 1.202 g/cm3 |
| Melting Point: | 117-118 °C |
| Boiling Point: | 390.9 °C at 760 mmHg |
| Flash Point: | 190.2 °C |
| PSA: | 43.09000 |
| LogP: | 4.26640 |
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Specification
The (2-Amino-5-chlorophenyl)-cyclohexylmethanone, with the CAS registry number 1789-30-6, is also known as 2-Amino-5-chlorophenyl cyclohexyl ketone and Methanone, (2-amino-5-chlorophenyl)cyclohexyl-. Its EINECS number is 217-252-4. This chemical's molecular formula is C13H16ClNO and formula weight is 237.72. What's more, both its IUPAC name and systematic name are the same which is called (2-Amino-5-chlorophenyl)-cyclohexylmethanone.
Physical properties about this chemical are: (1)ACD/LogP: 4.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.75; (4)ACD/LogD (pH 7.4): 4.75; (5)ACD/BCF (pH 5.5): 2394.32; (6)ACD/BCF (pH 7.4): 2394.33; (7)ACD/KOC (pH 5.5): 9128.8; (8)ACD/KOC (pH 7.4): 9128.86; (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: 1.587; (14)Molar Refractivity: 66.44 cm3; (15)Molar Volume: 197.6 cm3; (16)Surface Tension: 48.4 dyne/cm; (17)Density: 1.202 g/cm3; (18)Flash Point: 190.2 °C; (19)Enthalpy of Vaporization: 64.05 kJ/mol; (20)Boiling Point: 390.9 °C at 760 mmHg; (21)Vapour Pressure: 2.56E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CCC(CC1)C(=O)C2=C(C=CC(=C2)Cl)N
(2)InChI: InChI=1S/C13H16ClNO/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h6-9H,1-5,15H2
(3)InChIKey: XCKJMNZTSNFNHE-UHFFFAOYSA-N