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98-91-9

Basic Information
CAS No.: 98-91-9
Name: Thiobenzoic acid
Article Data: 57
Molecular Structure:
Molecular Structure of 98-91-9 (Thiobenzoic acid)
Formula: C7H6OS
Molecular Weight: 138.19
Synonyms: Benzoicacid, thio- (6CI,8CI);Benzoic acid, thiono- (3CI);Benzoyl thiol;Monothiobenzoic acid;NSC 66502;
EINECS: 202-712-9
Density: 1.166 g/cm3
Melting Point: 15-18 °C(lit.)
Boiling Point: 222.05 °C at 760 mmHg
Flash Point: 88.093 °C
Solubility: insoluble in water
Appearance: clear yellow to brown liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-28-36-24/25
Transport Information: UN 2810 6.1/PG 3
PSA: 55.87000
LogP: 1.75660
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Specification

The Thiobenzoic acid, with the CAS registry number 98-91-9, is also known as Monothiobenzoic acid. It belongs to the product categories of Organic Building Blocks; Sulfur Compounds; Thiocarbonyl Compounds. Its EINECS number is 202-712-9. This chemical's molecular formula is C7H6OS and molecular weight is 138.19. What's more, its systematic name is Benzenecarbothioic S-acid. Its classification code is Drug / Therapeutic Agent. It should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from oxides, heat and fire.

Physical properties of Thiobenzoic acid are: (1)ACD/LogP: 1.645; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.23; (4)ACD/LogD (pH 7.4): -1.42; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 2.50; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 55.87 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 39.544 cm3; (15)Molar Volume: 118.505 cm3; (16)Polarizability: 15.677×10-24cm3; (17)Surface Tension: 43.6080017089844 dyne/cm; (18)Density: 1.166 g/cm3; (19)Flash Point: 88.093 °C; (20)Enthalpy of Vaporization: 45.85 kJ/mol; (21)Boiling Point: 222.05 °C at 760 mmHg; (22)Vapour Pressure: 0.104000002145767 mmHg at 25°C.

Preparation: this chemical can be prepared by benzoic acid at the temperature of 50 °C. This reaction will need reagent P4S10 and solvent benzene with the reaction time of 1 hour. This reaction will also need catalyst triphenylstibine oxide. The yield is about 82%.

Thiobenzoic acid can be prepared by benzoic acid at the temperature of 50 °C

Uses of Thiobenzoic acid: it can be used to produce thiobenzoic acid S-(3-oxo-cyclohexyl) ester at the ambient temperature. It will need solvent benzene with the reaction time of 4 hours. This reaction will also need catalyst (8R,9S)-cinchonine. The yield is about 100%.

Thiobenzoic acid can be used to produce thiobenzoic acid S-(3-oxo-cyclohexyl) ester at the ambient temperature

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer). When using it, you need wear suitable protective clothing and must avoid contact with eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(S)c1ccccc1
(2)Std. InChI: InChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
(3)Std. InChIKey: UIJGNTRUPZPVNG-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 250mg/kg (250mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: COMA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Proceedings of the Society for Experimental Biology and Medicine. Vol. 115, Pg. 198, 1964.
rat LD50 intraperitoneal 350mg/kg (350mg/kg)   Bollettino Chimico Farmaceutico. Vol. 112, Pg. 53, 1973.