Product Name

  • Name

    trans-3-Benzoylacrylic acid

  • EINECS 209-496-5
  • CAS No. 17812-07-6
  • Article Data25
  • CAS DataBase
  • Density 1.238
  • Solubility
  • Melting Point 94-97 °C(lit.)
  • Formula C10H8O3
  • Boiling Point
  • Molecular Weight 176.172
  • Flash Point
  • Transport Information
  • Appearance
  • Safety
    Hazard Codes Xi
    Risk Statements 36/37/38
    Safety Statements 26-36
    RIDADR UN 2811 6.1/PG 3
    WGK Germany 3
    RTECS EM9259050
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 17812-07-6 (trans-3-Benzoylacrylic acid)
  • Hazard Symbols
  • Synonyms 2-Butenoicacid, 4-oxo-4-phenyl-, (E)-;Acrylic acid, 3-benzoyl-, (E)- (8CI);(E)-4-Oxo-4-phenyl-2-butenoic acid;4-Oxo-4-phenyl-2(E)-butenoic acid;4-Phenyl-4-oxo-2(E)-butenoic acid;trans-3-Benzoylacrylic acid;trans-b-Benzoylacrylic acid;
  • PSA 54.37000
  • LogP 1.51010

trans-3-Benzoylacrylic acid Specification

The trans-3-Benzoylacrylic acid with cas registry number of 17812-07-6, has the systematic name of (2E)-4-oxo-4-phenylbut-2-enoic acid. And it is also named 2-Butenoic acid, 4-oxo-4-phenyl-, (2E)-.

Physical properties about this chemical are: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.52; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 43.37 Å2; (11)Index of Refraction: 1.577; (12)Molar Refractivity: 47.16 cm3; (13)Molar Volume: 142.2 cm3; (14)Polarizability: 18.69×10-24cm3; (15)Surface Tension: 51.5 dyne/cm; (16)Enthalpy of Vaporization: 60.89 kJ/mol; (17)Vapour Pressure: 5.23E-05 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The trans-3-Benzoylacrylic acid irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C(\C=C\C(=O)O)c1ccccc1;
(2)InChI: InChI=1/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-7H,(H,12,13)/b7-6+;
(3)InChIKey: PLPDHGOODMBBGN-VOTSOKGWBJ;
(4)Std. InChI: InChI=1S/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-7H,(H,12,13)/b7-6+;
(5)Std. InChIKey: PLPDHGOODMBBGN-VOTSOKGWSA-N

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