Benzoic acid,2-[[(1,1-dimethylethoxy)carbonyl]methylamino]- supplier

Name
2-(TERT-BUTOXYCARBONYL-METHYL-AMINO)-BENZOIC ACID
EINECS
CAS No. 141871-02-5
Density 1.199 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₇NO₄
Boiling Point 367 °C at 760 mmHg
Molecular Weight 251.282
Flash Point 175.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-[(tert-Butoxycarbonyl)(methyl)amino]benzoic acid;
PSA 66.84000
LogP 2.75610

Benzoic acid,2-[[(1,1-dimethylethoxy)carbonyl]methylamino]- Specification

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

Product Name

2-(TERT-BUTOXYCARBONYL-METHYL-AMINO)-BENZOIC ACID

Benzoic acid,2-[[(1,1-dimethylethoxy)carbonyl]methylamino]- Specification

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