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434957-75-2

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Basic Information
CAS No.: 434957-75-2
Name: Methyl (S)-3-acetamido-3-(4-chlorophenyl)propanoate
Molecular Structure:
Molecular Structure of 434957-75-2 (Methyl (S)-3-acetamido-3-(4-chlorophenyl)propanoate)
Formula: C12H14ClNO3
Molecular Weight: 255.70
Synonyms: Methyl (S)-3-acetamido-3-(4-chlorophenyl)propanoate;Methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate;
Density: 1.215 g/cm3
Boiling Point: 435.6 °C at 760 mmHg
Flash Point: 217.3 °C
PSA: 55.40000
LogP: 2.47120
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Specification

The systematic name of Methyl (S)-3-acetamido-3-(4-chlorophenyl)propanoate is methyl (3S)-3-(acetylamino)-3-(4-chlorophenyl)propanoate. With the CAS registry number 434957-75-2, it is also named as Benzenepropanoic acid, b-(acetylamino)-4-chloro-, methylester, (betaS)-. The product's category is API Intermediates. In addition, its molecular formula is C12H14ClNO3 and its molecular weight is 255.70.

The other characteristics of Methyl (S)-3-acetamido-3-(4-chlorophenyl)propanoate can be summarized as: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.58; (4)ACD/LogD (pH 7.4): 1.58; (5)ACD/BCF (pH 5.5): 9.34; (6)ACD/BCF (pH 7.4): 9.34; (7)ACD/KOC (pH 5.5): 172.31; (8)ACD/KOC (pH 7.4): 172.31; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 64.63 cm3; (15)Molar Volume: 210.3 cm3; (16)Polarizability: 25.62×10-24cm3; (17)Surface Tension: 41.9 dyne/cm; (18)Density: 1.215 g/cm3; (19)Flash Point: 217.3 °C; (20)Enthalpy of Vaporization: 69.19 kJ/mol; (21)Boiling Point: 435.6 °C at 760 mmHg; (22)Vapour Pressure: 8.63E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1ccc(cc1)[C@@H](NC(=O)C)CC(=O)OC
(2)InChI: InChI=1/C12H14ClNO3/c1-8(15)14-11(7-12(16)17-2)9-3-5-10(13)6-4-9/h3-6,11H,7H2,1-2H3,(H,14,15)/t11-/m0/s1
(3)InChIKey: NRUURHSPHDCNCD-NSHDSACABG
(4)Std. InChI: InChI=1S/C12H14ClNO3/c1-8(15)14-11(7-12(16)17-2)9-3-5-10(13)6-4-9/h3-6,11H,7H2,1-2H3,(H,14,15)/t11-/m0/s1
(5)Std. InChIKey: NRUURHSPHDCNCD-NSHDSACASA-N