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507-42-6

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Basic Information
CAS No.: 507-42-6
Name: 2,2,2-tribromoethane-1,1-diol
Molecular Structure:
Molecular Structure of 507-42-6 (2,2,2-tribromoethane-1,1-diol)
Formula: C2H3 Br3 O2
Molecular Weight: 298.757
Synonyms: Acetaldehyde,tribromo-, hydrate (7CI); Bromal hydrate (6CI); Tribromoaldehyde hydrate
Density: 3.094g/cm3
Melting Point: 53.5°
Boiling Point: 270.2°Cat760mmHg
Flash Point: 117.2°C
Safety: Poison by ingestion, intraperitoneal and intravenous routes. When heated to decomposition it emits toxic fumes of Br−. See also ALDEHYDES and BROMIDES.
PSA: 40.46000
LogP: 1.13560
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Chemistry

Empirical Formula of Bromal hydrate (CAS NO.507-42-6): C2H3Br3O2
Molecular Weight: 298.756 g/mol
EINECS: 208-073-2
Index of Refraction: 1.704
Density: 3.094 g/cm3
Flash Point: 117.2 °C
Enthalpy of Vaporization: 59.02 kJ/mol
Boiling Point: 270.2 °C at 760 mmHg
Vapour Pressure: 0.000918 mmHg at 25 °C
Structure of Bromal hydrate (CAS NO.507-42-6):
               
IUPAC Name: 2,2,2-Tribromoethane-1,1-diol
Canonical SMILES: C(C(Br)(Br)Br)(O)O
InChI: InChI=1S/C2H3Br3O2/c3-2(4,5)1(6)7/h1,6-7H
InChIKey: NJHVMXFNIZTTBV-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

orl-rat LDLo:40 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 63 (1938),453.
2.    

ipr-rat LDLo:40 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 63 (1938),453.
3.    

ivn-rbt LDLo:30 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 63 (1938),453.

Safety Profile

Poison by ingestion, intraperitoneal and intravenous routes. When heated to decomposition Bromal hydrate (CAS NO.507-42-6) emits toxic fumes of Br−. See also ALDEHYDES and BROMIDES.

Specification

 Bromal hydrate , its cas register number is 507-42-6. It also can be called 1,1,1-Tribromo-2,2-ethanediol ; Tribromoaldehyde hydrate ; 2,2,2-Tribromoethane-1,1-diol ; and Acetaldehyde, tribromo-, hydrate .