Product Name

  • Name

    1-Benzoyloxy-3-chloropropan-2-ol

  • EINECS
  • CAS No. 3477-94-9
  • Article Data14
  • CAS DataBase
  • Density 1.265g/cm3
  • Solubility
  • Melting Point
  • Formula C10H11 Cl O3
  • Boiling Point 353.4°Cat760mmHg
  • Molecular Weight 214.649
  • Flash Point 167.5°C
  • Transport Information
  • Appearance
  • Safety Moderately toxic by intraperitoneal route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of Cl−.
  • Risk Codes
  • Molecular Structure Molecular Structure of 3477-94-9 (1-Benzoyloxy-3-chloropropan-2-ol)
  • Hazard Symbols
  • Synonyms 1-Benzoyloxy-3-chloropropan-2-ol;3-Benzoyloxy-1-chloro-2-propanol; 3-Chloro-2-hydroxypropyl benzoate
  • PSA 46.53000
  • LogP 1.44310

3-Chloro-1,2-propanediol 1-benzoate Chemical Properties

Molecule structure of 3-Chloro-1,2-propanediol 1-benzoate (CAS NO.3477-94-9) :

IUPAC Name: (3-chloro-2-hydroxypropyl) benzoate
Molecular Weight: 214.6455 g/mol
Molecular Formula: C10H11ClO3
Density: 1.265 g/cm3 
Boiling Point: 353.4 °C at 760 mmHg 
Flash Point: 167.5 °C
Index of Refraction: 1.545
Molar Refractivity: 53.63 cm3
Molar Volume: 169.6 cm3
Polarizability: 21.26*10-24 cm3
Surface Tension: 47 dyne/cm
Enthalpy of Vaporization: 63.14 kJ/mol
Vapour Pressure: 1.32E-05 mmHg at 25 °C 
XLogP3: 2.2
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 5
Exact Mass: 214.039672
MonoIsotopic Mass: 214.039672
Topological Polar Surface Area: 46.5
Heavy Atom Count: 14
Complexity: 178 
Canonical SMILES: C1=CC=C(C=C1)C(=O)OCC(CCl)O
InChI: InChI=1S/C10H11ClO3/c11-6-9(12)7-14-10(13)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2
InChIKey of 3-Chloro-1,2-propanediol 1-benzoate (CAS NO.3477-94-9) : SOEGKTCFKODFPT-UHFFFAOYSA-N

3-Chloro-1,2-propanediol 1-benzoate Toxicity Data With Reference

1.    

ipr-mus LD50:450 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 20 (1977),644.

3-Chloro-1,2-propanediol 1-benzoate Safety Profile

Moderately toxic by intraperitoneal route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of Cl−.

3-Chloro-1,2-propanediol 1-benzoate Specification

 3-Chloro-1,2-propanediol 1-benzoate (CAS NO.3477-94-9) is also called 1-Benzoyloxy-3-chloropropan-2-ol ; BRN 2367666 ; Benzoic acid, 3-chloro-2-hydroxypropyl ester ; U 27,574 ; 1,2-Propanediol, 3-chloro-, 1-benzoate .

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