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6547-08-6

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Basic Information
CAS No.: 6547-08-6
Name: methylseleno-2-benzoic acid
Molecular Structure:
Molecular Structure of 6547-08-6 (methylseleno-2-benzoic acid)
Formula: C8H8 O2 Se
Molecular Weight: 215.11
Synonyms: Benzoicacid, o-(methylselenyl)- (7CI,8CI); 2-Methylselenobenzoic acid;o-(Methylseleno)benzoic acid
Boiling Point: 323.4°C at 760 mmHg
Flash Point: 149.4°C
Safety: Moderately toxic by intraperitoneal and intravenous routes. When heated to decomposition it emits toxic fumes of Se.
PSA: 37.30000
LogP: 0.76240
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Chemistry

Molecule structure of Methylseleno-2-benzoic acid (CAS NO.6547-08-6) :

IUPAC Name: 2-methylselanylbenzoic acid 
Molecular Weight: 215.10792 g/mol
Molecular Formula: C8H8O2Se 
Flash Point: 149.4 °C
Enthalpy of Vaporization: 59.69 kJ/mol
Boiling Point: 323.4 °C at 760 mmHg
Vapour Pressure: 0.000108 mmHg at 25 °C
H-Bond Donor :1
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Exact Mass: 215.968951
MonoIsotopic Mass: 215.968951
Topological Polar Surface Area: 37.3
Heavy Atom Count: 11
Complexity: 147
Canonical SMILES: C[Se]C1=CC=CC=C1C(=O)O
InChI: InChI=1S/C8H8O2Se/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey Methylseleno-2-benzoic acid (CAS NO.6547-08-6) : QWLIHSCHURTGJX-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

ipr-rat LDLo:1100 mg/kg

     CRSBAW    Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. 172 (1978),383.
2.    

ivn-rat LDLo:500 mg/kg

     CRSBAW    Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. 172 (1978),383.

Safety Profile

Moderately toxic by intraperitoneal and intravenous routes. When heated to decomposition it emits toxic fumes of Se.

Standards and Recommendations

OSHA PEL: TWA 0.2 mg(Se)/m3
ACGIH TLV: TWA 0.2 mg(Se)/m3

Specification

 Methylseleno-2-benzoic acid (CAS NO.6547-08-6) is also called 3-10-00-00240 (Beilstein Handbook Reference) ; Acide methyl seleno-2-benzoique ; Acide methyl seleno-2-benzoique [French] ; BRN 2613794 ; Benzoic acid, 2-(methylseleno)- ;
o-(Methylseleno)benzoic acid ; Benzoic acid, o-(methylseleno)- .