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20697-04-5

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Basic Information
CAS No.: 20697-04-5
Name: 2-(3-CHLORO-PHENYL)-OXIRANE
Article Data: 56
Molecular Structure:
Molecular Structure of 20697-04-5 (2-(3-CHLORO-PHENYL)-OXIRANE)
Formula: C8H7ClO
Molecular Weight: 154.596
Synonyms: m-Chlorostyrene oxide;(3-Chlorophenyl)oxirane;Benzene, 1-chloro-3-(epoxyethyl)-;Oxirane, (3-chlorophenyl)- (9CI);2-(3-Chlorophenyl)oxirane;(m-Chlorophenyl)oxirane;3-Chloroepoxystyrene;(3-CHLOROPHENYL)OXIRANE (9CI);
Density: 1.283g/cm3
Boiling Point: 229.4°Cat760mmHg
Flash Point: 97.6°C
Hazard Symbols: R36/37/38:; R43:;
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
Safety: Mutation data reported. When heated to decomposition it emits toxic fumes of Cl−.
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Chemistry

Molecule structure of 3-Chlorostyrene oxide (CAS NO.20697-04-5) :

IUPAC Name: 2-(3-chlorophenyl)oxirane 
Molecular Weight: 154.59358 g/mol
Molecular Formula: C8H7ClO 
Density: 1.283 g/cm3 
Boiling Point: 229.4 °C at 760 mmHg
Flash Point: 97.6 °C
Index of Refraction: 1.581
Molar Refractivity: 40.16 cm3
Molar Volume: 120.4 cm3
Polarizability: 15.92*10-24 cm3
Surface Tension: 46.2 dyne/cm 
Enthalpy of Vaporization: 44.71 kJ/mol
Vapour Pressure: 0.105 mmHg at 25 °C 
XLogP3-AA: 2
H-Bond Acceptor: 1
Rotatable Bond Count: 1
Exact Mass: 154.018543
MonoIsotopic Mass: 154.018543
Topological Polar Surface Area: 12.5
Heavy Atom Count: 10
Complexity: 126
Canonical SMILES: C1C(O1)C2=CC(=CC=C2)Cl
InChI: InChI=1S/C8H7ClO/c9-7-3-1-2-6(4-7)8-5-10-8/h1-4,8H,5H2
InChIKey of 3-Chlorostyrene oxide (CAS NO.20697-04-5) : YVMKRPGFBQGEBF-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mmo-esc 2 mmol/L

     CMSHAF    Chemosphere. 7 (1978),737.
2.    

msc-ham:lng 200 µmol/L

     CMSHAF    Chemosphere. 8 (1979),369.

Safety Profile

Mutation data reported. When heated to decomposition it emits toxic fumes of Cl−.

Specification

 3-Chlorostyrene oxide (CAS NO.20697-04-5) is also called (3-Chlorophenyl)oxirane ; (m-Chlorophenyl)oxirane ; 2-(3-Chlorophenyl)oxirane ; 3-Chloroepoxystyrene ; CCRIS 878 ; m-Chlorostyrene oxide ; Benzene, 1-chloro-3-(epoxyethyl)- ; Oxirane, (3-chlorophenyl)- (9CI) .