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20972-38-7

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Basic Information
CAS No.: 20972-38-7
Name: (2E)-4-(4-bromophenyl)-4-oxobut-2-enoic acid
Article Data: 15
Molecular Structure:
Molecular Structure of 20972-38-7 ((2E)-4-(4-bromophenyl)-4-oxobut-2-enoic acid)
Formula: C10H7BrO3
Molecular Weight: 255.068
Synonyms: 3-(4-Bromobenzoyl)acrylic acid;(2E)-4-(4-Bromophenyl)-4-oxobut-2-enoic acid;NSC39971;AC1LD0D5;2-Butenoic acid, 4-(4-bromophenyl)-4-oxo-, (2E)-;
Density: 1.61 g/cm3
Boiling Point: 396.5 °C at 760 mmHg
Flash Point: 193.6 °C
Hazard Symbols: IrritantXi
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Specification

The (E)-4-(4-Bromophenyl)-4-oxo-but-2-enoic acid with CAS registry number of 20972-38-7 is also known as 3-(4-Bromobenzoyl)acrylic acid. The IUPAC name and product name are the same. In addition, the formula is C10H7BrO3 and the molecular weight is 255.06. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about (E)-4-(4-Bromophenyl)-4-oxo-but-2-enoic acid are: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.14; (4)ACD/LogD (pH 7.4): -1.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.3; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.609; (13)Molar Refractivity: 54.85 cm3; (14)Molar Volume: 158.4 cm3; (15)Surface Tension: 55 dyne/cm; (16)Density: 1.61 g/cm3; (17)Flash Point: 193.6 °C; (18)Enthalpy of Vaporization: 68.21 kJ/mol; (19)Boiling Point: 396.5 °C at 760 mmHg; (20)Vapour Pressure: 5.35E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES:O=C(c1ccc(Br)cc1)\C=C\C(=O)O
2. InChI:InChI=1/C10H7BrO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+
3. InChIKey:CJNVLFPUEBQQMZ-AATRIKPKBX
4. Std. InChI:InChI=1S/C10H7BrO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+
5. Std. InChIKey:CJNVLFPUEBQQMZ-AATRIKPKSA-N