3-Butenoic acid,4-(...

3-Butenoic acid,4-(4-chlorophenyl)-2,2,3-trimethyl-(CAS No. 55078-30-3)

3-Butenoic acid,4-(4-chlorophenyl)-2,2,3-trimethyl-(CAS No. 55078-30-3)

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3-Butenoic acid,4-(4-chlorophenyl)-2,2,3-trimethyl- 55078-30-3 98%

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  • Appearance:Solid
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Details:

【Name】
3-Butenoic acid,4-(4-chlorophenyl)-2,2,3-trimethyl-
【Iupac name】
4-(4-chlorophenyl)-2,2,3-trimethylbut-3-enoic acid
【CAS Registry number】
55078-30-3
【Synonyms】
2,2,3-Trimethyl-4-(4-chlorophenyl)-3-butenoicacid
NSC 303607
【Molecular Formula】
C13H15 Cl O2 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C13H15ClO2/c1-9(13(2,3)12(15)16)8-10-4-6-11(14)7-5-10/h4-8H,1-3H3,(H,15,16)/b9-8+
【Canonical SMILES】
CC(=CC1=CC=C(C=C1)Cl)C(C)(C)C(=O)O
【MOL File】
55078-30-3.mol
Chemical and Physical Properties
【Density】
1.176g/cm3
【Boiling Point】
371.6°C at 760 mmHg
【Refractive Index】
1.574
【Flash Point】
178.5°C
【Computed Properties】
Molecular Weight:238.71 [g/mol]
Molecular Formula:C13H15ClO2
XLogP3-AA:4.2
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:3
Exact Mass:238.076057
MonoIsotopic Mass:238.076057
Topological Polar Surface Area:37.3
Heavy Atom Count:16
Formal Charge:0
Complexity:286
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:6

 

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