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Basic Information
CAS No.: 64037-20-3
Name: 5-Chloro-N,N-dimethyl-2-benzoxazolamine
Article Data: 2
Molecular Structure:
Molecular Structure of 64037-20-3 (5-Chloro-N,N-dimethyl-2-benzoxazolamine)
Formula: C9H9 Cl N2 O
Molecular Weight: 196.636
Synonyms: NSC 24977
Density: 1.315g/cm3
Boiling Point: 273.8°Cat760mmHg
Flash Point: 119.4°C
Hazard Symbols: Moderately toxic by ingestion.
Safety: A poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx and Cl−.
PSA: 29.27000
LogP: 2.54720
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Chemistry

Molecule structure of 5-Chloro-2-dimethylaminobenzoxazole (CAS NO.64037-20-3):

IUPAC Name: 5-Chloro-N,N-dimethyl-1,3-benzoxazol-2-amine 
Molecular Weight: 196.63356 g/mol
Molecular Formula: C9H9ClN2O 
Density: 1.315 g/cm3
Boiling Point: 273.8 °C at 760 mmHg
Flash Point: 119.4 °C
Index of Refraction: 1.637
Molar Refractivity: 53.69 cm3
Molar Volume: 149.5 cm3
Polarizability: 21.28×10-24 cm3
Surface Tension: 49.7 dyne/cm  
Enthalpy of Vaporization: 51.21 kJ/mol
Vapour Pressure: 0.00562 mmHg at 25 °C
XLogP3: 3.3
H-Bond Acceptor: 3
Rotatable Bond Count: 1
Exact Mass: 196.040341
MonoIsotopic Mass: 196.040341
Topological Polar Surface Area: 29.3
Heavy Atom Count: 13
Complexity: 189
Canonical SMILES: CN(C)C1=NC2=C(O1)C=CC(=C2)Cl
InChI: InChI=1S/C9H9ClN2O/c1-12(2)9-11-7-5-6(10)3-4-8(7)13-9/h3-5H,1-2H3
InChIKey of 5-Chloro-2-dimethylaminobenzoxazole (CAS NO.64037-20-3): PEIPXRWFLGUKQA-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

orl-rat LD50:800 mg/kg

     MDCHAG    Medicinal Chemistry: A Series of Monographs. 4 (1)(1964),339.
2.    

ipr-mus LD50:280 mg/kg

     MDCHAG    Medicinal Chemistry: A Series of Monographs. 4 (1)(1964),337.

Safety Profile

A poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx and Cl−.

Specification

 5-Chloro-2-dimethylaminobenzoxazole (CAS NO.64037-20-3) is also named as 4-27-00-04820 (Beilstein Handbook Reference) ; BRN 0139552 ; Benzoxazole, 5-chloro-2-dimethylamino- .