CAS No.618-21-3,4-CARBOXYPHENYLPHOSPHONIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	618-21-3
Name:	4-CARBOXYPHENYLPHOSPHONIC ACID
Article Data:	6

Formula:	C₇H₇O₅P
Molecular Weight:	202.103
Synonyms:	(p-Carboxyphenyl)phosphonic acid;(4-Carboxyphenyl)phosphonic acid;Benzoicacid, p-phosphono- (6CI,7CI,8CI);4-Phosphonobenzoic acid;NSC 13565;
Density:	1.65 g/cm³
Melting Point:	378°C(lit.)
Boiling Point:	489.1 °C at 760 mmHg
Flash Point:	249.6 °C
PSA:	104.64000
LogP:	0.18780

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Specification

The Benzoic acid, 4-phosphono-, with the CAS registry number 618-21-3, is also known as (p-Carboxyphenyl)phosphonic acid. This chemical's molecular formula is C₇H₇O₅P and molecular weight is 202.1. What's more, its IUPAC name is 4-Phosphonobenzoic acid. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties about Benzoic acid, 4-phosphono- are: (1)ACD/LogP: 0.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.16; (4)ACD/LogD (pH 7.4): -4.61; (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: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 71.64 Å²; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 42.83 cm³; (15)Molar Volume: 121.9 cm³; (16)Polarizability: 16.98×10^-24 cm³; (17)Surface Tension: 84.2 dyne/cm; (18)Density: 1.65 g/cm³; (19)Flash Point: 249.6 °C; (20)Enthalpy of Vaporization: 79.56 kJ/mol; (21)Boiling Point: 489.1 °C at 760 mmHg; (22)Vapour Pressure: 2.21E-10 mmHg at 25 °C.

Preparation of Benzoic acid, 4-phosphono-: this chemical is prepared by 4-Diethoxyphosphoryl-benzoic acid by heating. This reaction needs reagents HCl and H₂O. The reaction time is 8 hours. The yield is about 80 %.

The Benzoic acid, 4-phosphono- can be obtained by 4-Diethoxyphosphoryl-benzoic acid.

You can still convert the following datas into molecular structure:
(1) SMILES: O=P(O)(O)c1ccc(C(=O)O)cc1
(2) InChI: InChI=1/C7H7O5P/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)
(3) InChIKey: IEQICHVXWFGDAN-UHFFFAOYAF

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	subcutaneous	1gm/kg (1000mg/kg)		Antibiotics and Chemotherapy Vol. 3, Pg. 256, 1953.