Name: BENZYL 2-(HYDROXYMETHYL)-1-INDOLINECARBOXYLATE
SKU: 135829-04-8

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Basic Information

Molecular Structure:
CAS No.:	135829-04-8
Name:	BENZYL 2-(HYDROXYMETHYL)-1-INDOLINECARBOXYLATE
Article Data:	4

Formula:	C₁₇H₁₇NO₃
Molecular Weight:	283.327
Synonyms:	Benzyl 2-(hydroxymethyl)-1-indolinecarboxylate;
EINECS:	604-604-1
Density:	1.251 g/cm³
Melting Point:	67 °C
Boiling Point:	452.2 °C at 760 mmHg
Flash Point:	227.3 °C
Safety:	24/25
PSA:	49.77000
LogP:	2.81180

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Specification

The 1H-Indole-1-carboxylicacid, 2,3-dihydro-2-(hydroxymethyl)-, phenylmethyl ester, with the CAS registry number of 135829-04-8, is also known as Benzyl 2-(hydroxymethyl)-1-indolinecarboxylate. This chemical's molecular formula is C₁₇H₁₇NO₃ and molecular weight is 283.32. What's more, its systematic name is Benzyl 2-(hydroxymethyl)-2,3-dihydro-1H-indole-1-carboxylate.

Physical properties about the 1H-Indole-1-carboxylicacid, 2,3-dihydro-2-(hydroxymethyl)-, phenylmethyl ester are: (1)ACD/LogP: 3.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.49; (4)ACD/LogD (pH 7.4): 3.49; (5)ACD/BCF (pH 5.5): 265; (6)ACD/BCF (pH 7.4): 265; (7)ACD/KOC (pH 5.5): 1888.69; (8)ACD/KOC (pH 7.4): 1888.7; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 38.77 Å²; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 79.04 cm³; (15)Molar Volume: 226.4 cm³; (16)Surface Tension: 53.7 dyne/cm; (17)Density: 1.251 g/cm³; (18)Flash Point: 227.3 °C; (19)Enthalpy of Vaporization: 74.97 kJ/mol; (20)Boiling Point: 452.2 °C at 760 mmHg; (21)Vapour Pressure: 5.75E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCc1ccccc1)N3c2ccccc2CC3CO
(2) InChI: InChI=1/C17H17NO3/c19-11-15-10-14-8-4-5-9-16(14)18(15)17(20)21-12-13-6-2-1-3-7-13/h1-9,15,19H,10-12H2
(3) InChIKey: QSMOQTIGILELKY-UHFFFAOYAM