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(E)-4-(4-Bromophenyl)-4-oxo-but-2-enoic acid

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Name

(E)-4-(4-Bromophenyl)-4-oxo-but-2-enoic acid

EINECS N/A
CAS No. 20972-38-7 Density 1.61 g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C10H7BrO3 Boiling Point 396.5 °C at 760 mmHg
Molecular Weight 255.068 Flash Point 193.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 20972-38-7 ((2E)-4-(4-bromophenyl)-4-oxobut-2-enoic acid) Hazard Symbols IrritantXi
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)-;

Article Data 15

(E)-4-(4-Bromophenyl)-4-oxo-but-2-enoic acid 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

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