CAS No.111331-82-9,BOC-3-AMINOBENZOIC ACID Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	111331-82-9
Name:	BOC-3-AMINOBENZOIC ACID
Article Data:	44

Formula:	C₁₂H₁₅NO₄
Molecular Weight:	237.255
Synonyms:	3-[(tert-Butoxycarbonyl)amino]benzoicacid;Boc-3-Abz-OH;
Density:	1.242 g/cm³
Melting Point:	195 °C (dec.)
Boiling Point:	339.8 °C at 760 mmHg
Flash Point:	159.3 °C
Appearance:	white - off-white powder
Safety:	22-24/25
PSA:	75.63000
LogP:	2.80480

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Specification

The CAS register number of Boc-3-aminobenzoic acid is 111331-82-9. It also can be called as Boc-3-Abz-OH and the systematic name about this chemical is 3-[(tert-butoxycarbonyl)amino]benzoic acid. The molecular formula about this chemical is C₁₂H₁₅NO₄and the molecular weight is 237.25. It belongs to the Amino Acids. When you are using it, please do not breathe dust and avoid contact with skin and eyes.

Physical properties about Boc-3-aminobenzoic acid are: (1)ACD/LogP: 3.02; (2)ACD/LogD (pH 5.5): 1.67; (3)ACD/LogD (pH 7.4): 0.13; (4)ACD/BCF (pH 5.5): 5.15; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 46.32; (7)ACD/KOC (pH 7.4): 1.34; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 55.84Å²; (12)Index of Refraction: 1.574; (13)Molar Refractivity: 63.06 cm³; (14)Molar Volume: 190.9 cm³; (15)Polarizability: 25x10^-24cm³; (16)Surface Tension: 49.7 dyne/cm; (17)Enthalpy of Vaporization: 61.56 kJ/mol; (18)Boiling Point: 339.8 °C at 760 mmHg; (19)Vapour Pressure: 3.47E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-amino-benzoic acid and di-tert-butyl dicarbonate. This reaction will need reagent Et₃N and solvent dioxane, H₂O. The reaction time is 24 hour(s) with reaction temperature of 20 ℃. The yield is about 100%.

Uses of Boc-3-aminobenzoic acid: it can be used to produce 1-(3-tert-butoxycarbonylamino-benzoyl)-piperidine-4-carboxylic acid ethyl ester with piperidine-4-carboxylic acid ethyl ester at ambient temperature. This reaction will need reagent EDC, HOBt and solvent CH₂Cl₂. The yield is about 90%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)Nc1cc(ccc1)C(=O)O
(2)InChI: InChI=1/C12H15NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)
(3)InChIKey: SAPAUOFSCLCQJB-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C12H15NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)
(5)Std. InChIKey: SAPAUOFSCLCQJB-UHFFFAOYSA-N