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76738-28-8

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Basic Information
CAS No.: 76738-28-8
Name: (R)-[(4S)-2-(dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl](4-nitrophenyl)methanol
Molecular Structure:
Molecular Structure of 76738-28-8 ((R)-[(4S)-2-(dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl](4-nitrophenyl)methanol)
Formula: C11H10Cl2N2O4
Molecular Weight: 305.117
Density: 1.64g/cm3
Boiling Point: 443.1°C at 760 mmHg
Flash Point: 221.8°C
Safety: Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of Cl− and NOx.
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Chemistry

Empirical Formula of D-threo-2-(Dichloromethyl)-alpha-(p-nitrophenyl)-2-oxazoline-4-methanol (CAS NO.76738-28-8): C11H10Cl2N2O4
Molecular Weight: 305.1141 
Index of Refraction: 1.659
Density: 1.64 g/cm3
Flash Point: 221.8 °C
Enthalpy of Vaporization: 73.84 kJ/mol
Boiling Point: 443.1 °C at 760 mmHg
Vapour Pressure: 1.25E-08 mmHg at 25 °C
Structure of D-threo-2-(Dichloromethyl)-alpha-(p-nitrophenyl)-2-oxazoline-4-methanol (CAS NO.76738-28-8):
                         
IUPAC Name: (R)-[(4S)-2-(Dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-nitrophenyl)methanol
Canonical SMILES: C1C(N=C(O1)C(Cl)Cl)C(C2=CC=C(C=C2)[N+](=O)[O-])O
Isomeric SMILES: C1[C@H](N=C(O1)C(Cl)Cl)[C@@H](C2=CC=C(C=C2)[N+](=O)[O-])O
InChI: InChI=1S/C11H10Cl2N2O4/c12-10(13)11-14-8(5-19-11)9(16)6-1-3-7(4-2-6)15(17)18/h1-4,8-10,16H,5H2/t8-,9+/m0/s1
InChIKey: IAZXBBCUBWEOCW-DTWKUNHWSA-N

Toxicity Data With Reference

1.    

orl-rat LD50:6 g/kg

     FRPSAX    Farmaco, Edizione Scientifica. 10 (1955),3.
2.    

orl-mus LD50:5700 mg/kg

     FRPSAX    Farmaco, Edizione Scientifica. 10 (1955),3.
3.    

ipr-mus LD50:4 g/kg

     FRPSAX    Farmaco, Edizione Scientifica. 10 (1955),3.
4.    

orl-gpg LD50:1000 mg/kg

     FRPSAX    Farmaco, Edizione Scientifica. 10 (1955),3.

Safety Profile

Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition D-threo-2-(Dichloromethyl)-alpha-(p-nitrophenyl)-2-oxazoline-4-methanol (CAS NO.76738-28-8) emits toxic fumes of Cl− and NOx.

Specification

 D-threo-2-(Dichloromethyl)-alpha-(p-nitrophenyl)-2-oxazoline-4-methanol , its cas register number is 76738-28-8. It also can be called 2-Oxazoline-4-methanol, 2-(dichloromethyl)-alpha-(p-nitrophenyl)-, D-threo- ; and D-treo-2-Diclorometil-4-((4'-nitrofenil)-ossimetil)-2-ossazolina .