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Glycine,N-(4-chlorobenzoyl)-

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Name

Glycine,N-(4-chlorobenzoyl)-

EINECS
CAS No. 13450-77-6 Density 1.397g/cm3
Solubility Melting Point 144-146°C
Formula C9H8ClNO3 Boiling Point 457.2 °C at 760 mmHg
Molecular Weight 213.62 Flash Point 230.3 °C
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Safety Risk Codes
Molecular Structure Molecular Structure of 13450-77-6 (Glycine,N-(4-chlorobenzoyl)-) Hazard Symbols
Synonyms

Hippuricacid, p-chloro- (6CI,7CI,8CI);4-Chlorobenzoylglycine;4-Chlorohippuric acid;N-(4-Chlorobenzoyl)glycine;N-(p-Chlorobenzoyl)glycine;Ro 11-1903;p-Chlorobenzoylglycine;p-Chlorohippuric acid;

 

Glycine,N-(4-chlorobenzoyl)- Specification

The Glycine,N-(4-chlorobenzoyl)-, with CAS registry number 13450-77-6, has the systematic name of N-(4-chlorobenzoyl)glycine. Besides this, it is also called (4-Chloro-benzoylamino)-acetic acid. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C9H8ClNO3. And the chemical formula of this chemical is C9H8ClNO3.

Physical properties of Glycine,N-(4-chlorobenzoyl)-: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.98; (4)ACD/LogD (pH 7.4): -2.47; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 50.96 cm3; (15)Molar Volume: 152.8 cm3; (16)Polarizability: 20.2×10-24cm3; (17)Surface Tension: 55.8 dyne/cm; (18)Density: 1.397 g/cm3; (19)Flash Point: 230.3 °C; (20)Enthalpy of Vaporization: 75.59 kJ/mol; (21)Boiling Point: 457.2 °C at 760 mmHg; (22)Vapour Pressure: 3.74E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(Cl)cc1)NCC(=O)O
(2)InChI: InChI=1/C9H8ClNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
(3)InChIKey: COYZIYOEXGRBHQ-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C9H8ClNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
(5)Std. InChIKey: COYZIYOEXGRBHQ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 2230mg/kg (2230mg/kg)   Journal of Agricultural and Food Chemistry. Vol. 21, Pg. 794, 1973.
 

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