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13402-51-2
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Basic Information
CAS No.: 13402-51-2
Name: Tibenzate
Molecular Structure:
Molecular Structure of 13402-51-2 (Tibenzate)
Formula: C14H12 O S
Molecular Weight: 228.315
Synonyms: Benzoicacid, thio-, S-benzyl ester (7CI,8CI); a-Toluenethiol, benzoate (6CI); NSC 79263; S-Benzylbenzenecarbothioate; S-Benzyl benzothioate; S-Benzyl thiobenzoate; Thiobenzoicacid S-benzyl ester; Tibenzate
Density: 1.167g/cm3
Melting Point: 39.5°C
Boiling Point: 341°Cat760mmHg
Flash Point: 146.5°C
Safety: Poison by intravenous route. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of SOx. See also ESTERS.
PSA: 42.37000
LogP: 3.76020
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Chemistry

Molecular Formula of Tibenzate (CAS NO.13402-51-2): C14H12OS
Molecular Weight: 228.30948 g/mol
Structure of Tibenzate (CAS NO.13402-51-2):
                     
IUPAC Name: S-Benzyl benzenecarbothioate
Canonical SMILES: C1=CC=C(C=C1)CSC(=O)C2=CC=CC=C2
InChI: InChI=1S/C14H12OS/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKey: IXTYVGVNWHFZBK-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

orl-mus LD50:1550 mg/kg

     YKKZAJ    Yakugaku Zasshi. Journal of Pharmacy. 89 (1969),1179.
2.    

ivn-mus LD50:180 mg/kg

     CSLNX*    U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#02522 .

Safety Profile

Poison by intravenous route. Moderately toxic by ingestion. When heated to decomposition Tibenzate (CAS NO.13402-51-2) emits toxic fumes of SOx. See also ESTERS.

Specification

 Tibenzate , its cas register number is 13402-51-2. It also can be called S-Benzyl benzenecarbothioate ; alpha-Toluenethiol, benzoate (6CI) ; and Benzenecarbothioic acid, S-(phenylmethyl) ester (9CI) .