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CAS No.: | 141871-02-5 |
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Name: | 2-(TERT-BUTOXYCARBONYL-METHYL-AMINO)-BENZOIC ACID |
Molecular Structure: | |
Formula: | C13H17NO4 |
Molecular Weight: | 251.282 |
Synonyms: | 2-[(tert-Butoxycarbonyl)(methyl)amino]benzoic acid; |
Density: | 1.199 g/cm3 |
Boiling Point: | 367 °C at 760 mmHg |
Flash Point: | 175.8 °C |
PSA: | 66.84000 |
LogP: | 2.75610 |
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The Benzoic acid, 2-[[(1, 1-dimethylethoxy)carbonyl]methylamino]-, with the CAS registry number 141871-02-5, is also known as 2-[(tert-Butoxycarbonyl)(methyl)amino]benzoic acid. This chemical's molecular formula is C13H17NO4 and molecular weight is 251.28. What's more, its IUPAC name is 2-[Methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid. In addition, it must be stored at 2-8 °C.
Physical properties about Benzoic acid, 2-[[(1, 1-dimethylethoxy)carbonyl]methylamino]- are: (1)ACD/LogP: 2.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): -0.23; (5)ACD/BCF (pH 5.5): 1.38; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.82; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 67.76 cm3; (15)Molar Volume: 209.5 cm3; (16)Polarizability: 26.86×10-24 cm3; (17)Surface Tension: 47.6 dyne/cm; (18)Density: 1.199 g/cm3; (19)Flash Point: 175.8 °C; (20)Enthalpy of Vaporization: 64.73 kJ/mol; (21)Boiling Point: 367 °C at 760 mmHg; (22)Vapour Pressure: 4.94E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)N(c1ccccc1C(=O)O)C
(2) InChI: InChI=1/C13H17NO4/c1-13(2,3)18-12(17)14(4)10-8-6-5-7-9(10)11(15)16/h5-8H,1-4H3,(H,15,16)
(3) InChIKey: UXLICAHPTWWCII-UHFFFAOYAC