(S)-Metolachlor

The (S)-Metolachlor, with the CAS registry number 87392-12-9, is also known as Acetamide, 2-chloro-N-(2-ethyl-6-methylphenyl)-N-((1S)-2-methoxy-1-methylethyl)-. Its EINECS number is 203-625-9. This chemical's molecular formula is C₁₅H₂₂ClNO₂ and formula weight is 283.79. What's more, its IUPAC name is called 2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide.

Physical properties of (S)-Metolachlor: (1)ACD/LogP: 6.01; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 21679; (6)ACD/BCF (pH 7.4): 21683; (7)ACD/KOC (pH 5.5): 44188; (8)ACD/KOC (pH 7.4): 44196; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Flash Point: 359.6 °C; (13)Enthalpy of Vaporization: 98.58 kJ/mol; (14)Boiling Point: 670.9 °C at 760 mmHg; (15)Vapour Pressure: 7.29E-18 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes and may present an immediate or delayed danger to one or more components of the environment. Secondly, it may catch fire in contact with air, which only need brief contact with an ignition source and has a very low flash point or evolve highly flammable gases in contact with water. It is highly flammable that may cause sensitisation by skin contact. In addition, it is very toxic to aquatic organisms whiche may cause long-term adverse effects in the aquatic environment. You should avoid contact it with skin. Whenever you will contact it, please wear suitable protective clothing and gloves. This material and its container must be disposed of as hazardous waste. What's more, you should avoid release it to the environment. If swallowed, you must not induce vomiting: seek medical advice immediately and show this container or label.

You can still convert the following datas into molecular structure:
(1)SMILES: CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC.ClCC(=O)N([C@H](C)COC)c1c(C)cccc1CC
(2)InChI: InChI=1/2C15H22ClNO2/c2*1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h2*6-8,12H,5,9-10H2,1-4H3/t2*12-/m10/s1
(3)InChIKey: MBEYRBAPLBEEKT-IZIBOJBPBK