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Basic Information
CAS No.: 175278-50-9
Name: 3-[4-[(4-METHYLPHENYL)THIO]-3-NITROPHENYL]ACRYLIC ACID
Molecular Structure:
Molecular Structure of 175278-50-9 (3-[4-[(4-METHYLPHENYL)THIO]-3-NITROPHENYL]ACRYLIC ACID)
Formula: C16H13NO4S
Molecular Weight: 315.34
Synonyms: (2E)-3-{4-[(4-Methylphenyl)sulfanyl]-3-nitrophenyl}acrylic acid;
Density: 1.38 g/cm3
Melting Point: 217℃
Boiling Point: 505 °Cat760mmHg
Flash Point: 259.2 °C
Hazard Symbols: R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 108.42000
LogP: 4.67540
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Specification

The 2-Propenoic acid,3-[4-[(4-methylphenyl)thio]-3-nitrophenyl]-, with the CAS registry number 175278-50-9, is also known as 3-{4-[(4-methylphenyl)thio]-3-nitrophenyl}acrylic acid. This chemical's molecular formula is C16H13NO4S and molecular weight is 315.34.What's more, its systematic name is (2E)-3-{4-[(4-methylphenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid.

Physical properties about 2-Propenoic acid,3-[4-[(4-methylphenyl)thio]-3-nitrophenyl]- are: (1)ACD/LogP: 5.21; (2)of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.15; (4)ACD/LogD (pH 7.4): 1.66; (5)ACD/BCF (pH 5.5): 46.95; (6)ACD/BCF (pH 7.4): 1.53; (7)ACD/KOC (pH 5.5): 142.71; (8)ACD/KOC (pH 7.4): 4.65; (9)H bond acceptors: 5; (10)H bond donors: 1; (11)Freely Rotating Bonds: 5; (12)Polar Surface Area: 97.42 Å2; (13)Index of Refraction: 1.673; (14)Molar Refractivity: 85.57 cm3; (15)Molar Volume: 228.2 cm3; (16)Polarizability: 33.92×10-24cm3; (17)Surface Tension: 67.1 dyne/cm; (18)Density: 1.38 g/cm3; (19)Flash Point: 259.2 °C; (20)Enthalpy of Vaporization: 81.57 kJ/mol; (21)Boiling Point: 505 °C at 760 mmHg; (22)Vapour Pressure: 5.08×10-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES:[O-][N+](=O)c2cc(ccc2Sc1ccc(cc1)C)\C=C\C(=O)OCopyCopied;
(2)InChI:InChI=1/C16H13NO4S/c1-11-2-6-13(7-3-11)22-15-8-4-12(5-9-16(18)19)10-14(15)17(20)21/h2-10H,1H3,(H,18,19)/b9-5+ CopyCopied;
(3)InChIKey:ZEEXVYNJSAWEML-WEVVVXLNBY.