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166442-36-0

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Basic Information
CAS No.: 166442-36-0
Name: 4Acetamido-2carboxy-4-dimethylamino-2-hydroxybenzophenone
Article Data: 1
Molecular Structure:
Molecular Structure of 166442-36-0 (4Acetamido-2carboxy-4-dimethylamino-2-hydroxybenzophenone)
Formula: C18H18N2O5
Molecular Weight: 342.351
Synonyms: 5-(acetylamino)-2-{[4-(dimethylamino)-2-hydroxyphenyl]carbonyl}benzoic acid;
Density: 1.371 g/cm3
Melting Point: 218-220 °C
Boiling Point: 655.4 °C at 760 mmHg
Flash Point: 350.2 °C
PSA: 106.94000
LogP: 2.41880
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Specification

The Benzoic acid,5-(acetylamino)-2-[4-(dimethylamino)-2-hydroxybenzoyl]-, with its CAS registry number 166442-36-0, has its systematic name of 5-(acetylamino)-2-{[4-(dimethylamino)-2-hydroxyphenyl]carbonyl}benzoic acid. With its molecular formula of C18H18N2O5, it belongs to the product category of Miscellaneous Reagents. Besides, it is a kind of pale yellow powder and it is used as the synthetic intermediate.

Physical properties of Benzoic acid,5-(acetylamino)-2-[4-(dimethylamino)-2-hydroxybenzoyl]-: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.42; (4)ACD/LogD (pH 7.4): -0.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.46; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 76.15 Å2; (13)Index of Refraction: 1.671; (14)Molar Refractivity: 93.44 cm3; (15)Molar Volume: 249.5 cm3; (16)Polarizability: 37.04×10-24cm3; (17)Surface Tension: 65.4 dyne/cm; (18)Density: 1.371 g/cm3; (19)Flash Point: 350.2 °C; (20)Enthalpy of Vaporization: 101.42 kJ/mol; (21)Boiling Point: 655.4 °C at 760 mmHg; (22)Vapour Pressure: 4.51E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C(c1ccc(cc1O)N(C)C)c2ccc(NC(=O)C)cc2C(=O)O
(2)InChI:InChI=1/C18H18N2O5/c1-10(21)19-11-4-6-13(15(8-11)18(24)25)17(23)14-7-5-12(20(2)3)9-16(14)22/h4-9,22H,1-3H3,(H,19,21)(H,24,25)
(3)InChIKey:RLVHXZUZNQEOCM-UHFFFAOYAT