TERT-BUTYL 3-BROMOMETHYL-INDOLE-1-CARBOXYLATE

The tert-Butyl3-bromomethylindole-1-carboxylate is an organic compound with the formula C₁₄H₁₆BrNO₂. The systematic name of this chemical is tert-butyl 3-(bromomethyl)-1H-indole-1-carboxylate. With the CAS registry number 96551-21-2, it is also named as 3-Bromomethyl-indole-1-carboxylic acid, t-butyl ester.

The other characteristics of tert-Butyl3-bromomethylindole-1-carboxylate can be summarized as: (1)ACD/LogP: 4.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.56; (4)ACD/LogD (pH 7.4): 4.56; (5)ACD/BCF (pH 5.5): 1729.23; (6)ACD/BCF (pH 7.4): 1729.23; (7)ACD/KOC (pH 5.5): 7231.91; (8)ACD/KOC (pH 7.4): 7231.91; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 31.23 Å²; (13)Index of Refraction: 1.569 ; (14)Molar Refractivity: 75.69 cm³; (15)Molar Volume: 230.8 cm³; (16)Polarizability: 30×10^-24 cm³; (17)Surface Tension: 39.8 dyne/cm; (18)Density: 1.34 g/cm³; (19)Flash Point: 190.3 °C; (20)Enthalpy of Vaporization: 64.07 kJ/mol; (21)Boiling Point: 391.1 °C at 760 mmHg; (22)Vapour Pressure: 2.52E-06 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC(C)(C)C)n2c1ccccc1c(c2)CBr
2. InChI:InChI=1/C14H16BrNO2/c1-14(2,3)18-13(17)16-9-10(8-15)11-6-4-5-7-12(11)16/h4-7,9H,8H2,1-3H3
3. InChIKey:NRFDZZBPGMUOQD-UHFFFAOYAQ
4. Std. InChI:InChI=1S/C14H16BrNO2/c1-14(2,3)18-13(17)16-9-10(8-15)11-6-4-5-7-12(11)16/h4-7,9H,8H2,1-3H3 
5. Std. InChIKey:NRFDZZBPGMUOQD-UHFFFAOYSA-N