Benzoic acid,2-[(carboxymethyl)thio]- supplier

Name
2-(CARBOXYMETHYLTHIO)BENZOIC ACID
EINECS 205-178-5
CAS No. 135-13-7
Article Data30
CAS DataBase
Density 1.49 g/cm³
Solubility
Melting Point 208 °C
Formula C₉H₈O₄S
Boiling Point 423 °C at 760 mmHg
Molecular Weight 212.226
Flash Point 209.6 °C
Transport Information
Appearance
Safety 22-24/25
Risk Codes
Molecular Structure
Hazard Symbols T
Synonyms Benzoicacid, o-(carboxymethylmercapto)- (4CI);Benzoic acid, o-[(carboxymethyl)thio]-(6CI,7CI,8CI);(o-Carboxyphenylthio)acetic acid;2-[(Carboxymethyl)sulfanyl]benzoic acid;2-[(Carboxymethyl)thio]benzoic acid;NSC 379;NSC 5347;o-[(Carboxymethyl)thio]benzoic acid;
PSA 99.90000
LogP 1.56150

Benzoic acid,2-[(carboxymethyl)thio]- Specification

The Benzoic acid,2-[(carboxymethyl)thio]- is an organic compound with the formula C₉H₈O₄S. The IUPAC name of this chemical is 2-(carboxymethylsulfanyl)benzoic acid. With the CAS registry number 135-13-7, it is also named as (o-Carboxyphenylthio)acetic acid.

Physical properties about Benzoic acid,2-[(carboxymethyl)thio]- are: (1)ACD/LogP: 1.76; (2)ACD/LogD (pH 5.5): -2.07; (3)ACD/LogD (pH 7.4): -2.99; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 77.9 Å²; (12)Index of Refraction: 1.65; (13)Molar Refractivity: 51.95 cm³; (14)Molar Volume: 142.4 cm³; (15)Polarizability: 20.59×10^-24cm³; (16)Surface Tension: 74.7 dyne/cm; (17)Density: 1.49 g/cm³; (18)Flash Point: 209.6 °C; (19)Enthalpy of Vaporization: 71.4 kJ/mol; (20)Boiling Point: 423 °C at 760 mmHg; (21)Vapour Pressure: 6.55E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by carbon dioxide and methylsulfanyl-benzene. This reaction will need reagent 2.2 equiv n-BuLi, 2.2 equiv tmeda and solvent hexane. The reaction time is 90 min with reaction temperature of 25 °C. The yield is about 68%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccccc1SCC(=O)O
(2)InChI: InChI=1/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
(3)InChIKey: GMBZSYUPMWCDGK-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
(5)Std. InChIKey: GMBZSYUPMWCDGK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	250mg/kg (250mg/kg)		National Technical Information Service. Vol. AD691-490,
mouse	LD50	intravenous	180mg/kg (180mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00457,

Product Name

2-(CARBOXYMETHYLTHIO)BENZOIC ACID

Benzoic acid,2-[(carboxymethyl)thio]- Specification

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