CAS No.73728-40-2,2-(MORPHOLINE-4-CARBONYL)-BENZOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	73728-40-2
Name:	2-(MORPHOLINE-4-CARBONYL)-BENZOIC ACID
Article Data:	2

Formula:	C₁₂H₁₃NO₄
Molecular Weight:	235.24
Synonyms:	Benzoicacid, o-(morpholinocarbonyl)- (7CI);NSC 175192;2-(4-Morpholinylcarbonyl)benzoic acid;o-(Morpholinocarbonyl)benzoic acid;
Density:	1.32 g/cm³
Boiling Point:	464.7 °C at 760 mmHg
Flash Point:	234.8 °C
Hazard Symbols:	Xi
Risk Codes:	22-33-37/38-20/21/22
Safety:	26-45-7/8-36/37/39
PSA:	66.84000
LogP:	0.79510

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Specification

The IUPAC name of 2-(4-Morpholinylcarbonyl)benzoic acid is 2-(morpholine-4-carbonyl)benzoic acid. With the CAS registry number 73728-40-2, it is also named as Benzoic acid, o-(morpholinocarbonyl)-. In addition, its molecular formula is C₁₂H₁₃NO₄and its molecular weight is 235.24.

The other characteristics of 2-(4-Morpholinylcarbonyl)benzoic acid can be summarized as: (1)ACD/LogP: -0.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.04; (4)ACD/LogD (pH 7.4): -4.07; (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: 1; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 60.19 cm³; (15)Molar Volume: 178.1 cm³; (16)Polarizability: 23.86×10^-24cm³; (17)Surface Tension: 55.7 dyne/cm; (18)Density: 1.32 g/cm³; (19)Flash Point: 234.8 °C; (20)Enthalpy of Vaporization: 76.51 kJ/mol; (21)Boiling Point: 464.7 °C at 760 mmHg; (22)Vapour Pressure: 1.96E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(c1ccccc1C(=O)O)N2CCOCC2
(2)InChI:InChI=1/C12H13NO4/c14-11(13-5-7-17-8-6-13)9-3-1-2-4-10(9)12(15)16/h1-4H,5-8H2,(H,15,16)
(3)InChIKey:QXNQMHHGQWNYFY-UHFFFAOYAT
(4)Std. InChI:InChI=1S/C12H13NO4/c14-11(13-5-7-17-8-6-13)9-3-1-2-4-10(9)12(15)16/h1-4H,5-8H2,(H,15,16)
(5)Std. InChIKey:QXNQMHHGQWNYFY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	320mg/kg (320mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01125,