Product Name

  • Name

    calcium 3-chloro-4-cyclohexyl-gamma-oxobenzenebutyrate

  • EINECS
  • CAS No. 32808-53-0
  • Density 1.219g/cm3
  • Solubility
  • Melting Point
  • Formula C16H19 Cl O3 . 1/2 Ca
  • Boiling Point 482°Cat760mmHg
  • Molecular Weight 627.66
  • Flash Point 245.3°C
  • Transport Information
  • Appearance
  • Safety Poison by ingestion and intraperitoneal routes. Used as an anti-inflammatory agent. When heated to decomposition it emits toxic fumes of Cl−.
  • Risk Codes
  • Molecular Structure Molecular Structure of 32808-53-0 (calcium 3-chloro-4-cyclohexyl-gamma-oxobenzenebutyrate)
  • Hazard Symbols
  • Synonyms Benzenebutanoicacid, 3-chloro-4-cyclohexyl-g-oxo-, calcium salt (9CI); Propionic acid,3-(3-chloro-4-cyclohexylbenzoyl)-, calcium salt (8CI); Bucloxic acid calciumsalt; CB 804; Calcium bucloxate
  • PSA 114.40000
  • LogP 6.20100

4-(4-Cyclohexyl-3-chlorophenyl)-4-oxobutyric acid calcium salt Chemical Properties

Molecule structure of 4-(4-Cyclohexyl-3-chlorophenyl)-4-oxobutyric acid calcium salt (CAS NO.32808-53-0) :

IUPAC Name: calcium 4-(3-chloro-4-cyclohexylphenyl)-4-oxobutanoate 
Molecular Weight: 627.60864 g/mol
Molecular Formula: C32H36CaCl2O6 
Boiling Point: 482 °C at 760 mmHg
Flash Point: 245.3 °C
Enthalpy of Vaporization: 78.67 kJ/mol
Vapour Pressure: 4.22E-10 mmHg at 25 °C 
H-Bond Acceptor: 6
Rotatable Bond Count: 8
Tautomer Count: 3
Exact Mass: 626.151486
MonoIsotopic Mass: 626.151486
Topological Polar Surface Area: 114
Heavy Atom Count: 41
Complexity: 344
Canonical SMILES: C1CCC(CC1)C2=C(C=C(C=C2)C(=O)CCC(=O)[O-])Cl.C1CCC(CC1)C2=C(C=C(C=C2)C(=
O)CCC(=O)[O-])Cl.[Ca+2]
InChI: InChI=1S/2C16H19ClO3.Ca/c2*17-14-10-12(15(18)8-9-16(19)20)6-7-13(14)11-4-2-1-3-5-11;/h2*6-7,10-11H,1-5,8-9H2,(H,19,20);/q;;+2/p-2
InChIKey: FKJKZQUQHXSBHB-UHFFFAOYSA-L
EINECS of 4-(4-Cyclohexyl-3-chlorophenyl)-4-oxobutyric acid calcium salt (CAS NO.32808-53-0) : 251-232-6

4-(4-Cyclohexyl-3-chlorophenyl)-4-oxobutyric acid calcium salt Toxicity Data With Reference

1.    

orl-rat LD50:175 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 24 (1974),1364.
2.    

ipr-rat LD50:200 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 24 (1974),1364.
3.    

orl-mus LD50:1700 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 24 (1974),1360.
4.    

ipr-mus LD50:1700 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 24 (1974),1364.

4-(4-Cyclohexyl-3-chlorophenyl)-4-oxobutyric acid calcium salt Safety Profile

Poison by ingestion and intraperitoneal routes. Used as an anti-inflammatory agent. When heated to decomposition it emits toxic fumes of Cl−.

4-(4-Cyclohexyl-3-chlorophenyl)-4-oxobutyric acid calcium salt Specification

 4-(4-Cyclohexyl-3-chlorophenyl)-4-oxobutyric acid calcium salt (CAS NO.32808-53-0) is also called 3-(3-Chloro-4-cyclohexylbenzoyl)propionic acid calcium salt ; 3-Chloro-4-cyclohexyl-alpha-oxobenzenebutanoic acid calcium salt ; 4-(3-Chlor-4-cyclohexyl-phenyl)-4-oxo-buttersaeure kalzium [German] ; 4-(3-Chloro-4-cyclohexylphenyl)-4-oxobutyric acid calcium salt ; 4-(4-Cyclohexyl-3-chlorophenyl)-4-oxobutyric acid calcium salt ; Acide bucloxique calcium [French] ; Benzenebutanoic acid, 3-chloro-4-cyclohexyl-alpha-oxo-, calcium salt ; Bucloxic acid calcium ; Bucloxic acid calcium salt ;  Bucloxinsaeure kalzium [German] ; CB 804 calcium ; Calcium bucloxate ; Calcium esfar .

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