1-(TERT-BUTOXYCARBONYL)-5-CHLOROINDOLE&

The 1-BOC-5-Chloroindole, with CAS registry number 129822-48-6, belongs to the following product categories: (1)Halogenated Heterocycles; (2)Heterocyclic Building Blocks; (3)Indoles; (4)IndolesBuilding Blocks. It has the systematic name of tert-butyl 5-chloro-1H-indole-1-carboxylate. This chemical should be stored at room temperature. And the chemical formula of this chemical is C₁₃H₁₄ClNO₂.

Physical properties of 1-BOC-5-Chloroindole: (1)ACD/LogP: 5.28; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 1437; (6)ACD/BCF (pH 7.4): 1437; (7)ACD/KOC (pH 5.5): 6335; (8)ACD/KOC (pH 7.4): 6335; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 31.23 Å²; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 68.132 cm³; (15)Molar Volume: 211.52 cm³; (16)Polarizability: 27.01×10^-24cm³; (17)Surface Tension: 38.48 dyne/cm; (18)Density: 1.19 g/cm³; (19)Flash Point: 165.434 °C; (20)Enthalpy of Vaporization: 59.448 kJ/mol; (21)Boiling Point: 349.934 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 1-BOC-5-Chloroindole is toxic if swallowed. And it may cause sensitization by skin contact. When use it, wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)n2c1ccc(Cl)cc1cc2
(2)InChI: InChI=1/C13H14ClNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,1-3H3
(3)InChIKey: GBBULIKZPZSTLA-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C13H14ClNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,1-3H3
(5)Std. InChIKey: GBBULIKZPZSTLA-UHFFFAOYSA-N