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163229-48-9

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Basic Information
CAS No.: 163229-48-9
Name: 1-(TERT-BUTYL) 2-METHYL 1H-INDOLE-1,2-DICARBOXYLATE
Article Data: 10
Molecular Structure:
Molecular Structure of 163229-48-9 (1-(TERT-BUTYL) 2-METHYL 1H-INDOLE-1,2-DICARBOXYLATE)
Formula: C15H17NO4
Molecular Weight: 275.304
Synonyms: 1-(TERT-BUTYL) 2-METHYL 1H-INDOLE-1,2-DICARBOXYLATE;Methyl indole-2-carboxylate, N-BOC protected;1-(tert-Butyl)-2-methyl-1H-indole-1,2-dicarboxylate 97%;BOC-METHYL INDOLE-2-CARBOXYLATE;Methyl indole-2-carboxylate, N-BOC protected 97%;Methyl 1H-indole-2-carboxylate, N-BOC protected 97%
Density: 1.16g/cm3
Melting Point: 66 °C
Boiling Point: 387.3 °C at 760 mmHg
Flash Point: 188 °C
Hazard Symbols: ToxicT
Risk Codes:  T:Toxic;
">  T:Toxic;
PSA: 57.53000
LogP: 3.21110
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Specification

The 1H-Indole-1,2-dicarboxylicacid, 1-(1,1-dimethylethyl) 2-methyl ester, with CAS registry number 163229-48-9, has the systematic name of 1-tert-butyl 2-methyl 1H-indole-1,2-dicarboxylate. This chemical causes damage to health at low levels. And the chemical formula of this chemical is C15H17NO4.

Physical properties of 1H-Indole-1,2-dicarboxylicacid, 1-(1,1-dimethylethyl) 2-methyl ester: (1)ACD/LogP: 3.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.84; (4)ACD/LogD (pH 7.4): 3.84; (5)ACD/BCF (pH 5.5): 487.88; (6)ACD/BCF (pH 7.4): 487.88; (7)ACD/KOC (pH 5.5): 2923.48; (8)ACD/KOC (pH 7.4): 2923.48; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 57.53 Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 74.8 cm3; (15)Molar Volume: 237.3 cm3; (16)Polarizability: 29.65×10-24cm3; (17)Surface Tension: 38.8 dyne/cm; (18)Density: 1.16 g/cm3; (19)Flash Point: 188 °C; (20)Enthalpy of Vaporization: 63.63 kJ/mol; (21)Boiling Point: 387.3 °C at 760 mmHg; (22)Vapour Pressure: 3.34E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)n2c1ccccc1cc2C(=O)OC
(2)InChI: InChI=1/C15H17NO4/c1-15(2,3)20-14(18)16-11-8-6-5-7-10(11)9-12(16)13(17)19-4/h5-9H,1-4H3
(3)InChIKey: UJVYYFYNECMKRA-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C15H17NO4/c1-15(2,3)20-14(18)16-11-8-6-5-7-10(11)9-12(16)13(17)19-4/h5-9H,1-4H3
(5)Std. InChIKey: UJVYYFYNECMKRA-UHFFFAOYSA-N