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175278-52-1

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Basic Information
CAS No.: 175278-52-1
Name: 3-[4-[(4-CHLOROPHENYL)THIO]-3-NITROPHENYL]ACRYLIC ACID
Molecular Structure:
Molecular Structure of 175278-52-1 (3-[4-[(4-CHLOROPHENYL)THIO]-3-NITROPHENYL]ACRYLIC ACID)
Formula: C15H10ClNO4S
Molecular Weight: 335.76
Synonyms: (2E)-3-{4-[(4-chlorophenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid;
Density: 1.5 g/cm3
Melting Point: 233℃
Boiling Point: 526.8 °C at 760 mmHg
Flash Point: 272.4 °C
Hazard Symbols: R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 108.42000
LogP: 5.02040
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Specification

The 2-Propenoic acid,3-[4-[(4-chlorophenyl)thio]-3-nitrophenyl]-, with the CAS registry number 175278-52-1, is also known as (2E)-3-{4-[(4-Chlorophenyl)sulfanyl]-3-nitrophenyl}acrylic acid. This chemical's molecular formula is C15H10ClNO4S and molecular weight is 335.76.What's more, its systematic name is (2E)-3-{4-[(4-chlorophenyl)sulfanyl]-3-nitrophenyl}prop-2-enoic acid.

Physical properties about 2-Propenoic acid,3-[4-[(4-chlorophenyl)thio]-3-nitrophenyl]- are: (1)ACD/LogP: 5.58; (2)of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.49; (4)ACD/LogD (pH 7.4): 2.03; (5)ACD/BCF (pH 5.5): 83.47; (6)ACD/BCF (pH 7.4): 2.86; (7)ACD/KOC (pH 5.5): 210.53; (8)ACD/KOC (pH 7.4): 7.21; (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: 1.694; (14)Molar Refractivity: 85.78 cm3; (15)Molar Volume: 223.3 cm3; (16)Polarizability: 34×10-24 cm3; (17)Surface Tension: 72.6 dyne/cm; (18)Density: 1.5 g/cm3; (19)Flash Point: 272.4 °C; (20)Enthalpy of Vaporization: 84.34 kJ/mol; (21)Boiling Point: 526.8 °C at 760 mmHg; (22)Vapour Pressure: 6.32×10-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES:[O-][N+](=O)c2c(Sc1ncccc1)ccc(\C=C\C(=O)O)c2CopyCopied;
(2)InChI:InChI=1/C14H10N2O4S/c17-14(18)7-5-10-4-6-12(11(9-10)16(19)20)21-13-3-1-2-8-15-13/h1-9H,(H,17,18)/b7-5+ CopyCopied;
(3)InChIKey:NXEAFENRUYAQEV-FNORWQNLBJ.