CAS No.485321-10-6,BENZOIC ACID, 4-(1H-INDOL-2-YL)-, METHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	485321-10-6
Name:	BENZOIC ACID, 4-(1H-INDOL-2-YL)-, METHYL ESTER
Article Data:	16

Formula:	C₁₆H₁₃NO₂
Molecular Weight:	251.285
Synonyms:	4-(1H-Indol-2-yl)-benzoic acid methyl ester;Methyl 4-(indol-2-yl)benzoate;Methyl 4-(1H-indol-2-yl)benzoate;
Density:	1.225 g/cm³
Boiling Point:	457.235 °C at 760 mmHg
Flash Point:	230.328 °C
PSA:	42.09000
LogP:	3.62150

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Specification

The Benzoic acid,4-(1H-indol-2-yl)-,methyl ester, with the CAS registry number 485321-10-6, is also known as 4-(1H-Indol-2-yl)-benzoic acid methyl ester. This chemical's molecular formula is C₁₆H₁₃NO₂ and molecular weight is 251.28. What's more, its systematic name is Methyl 4-(1H-indol-2-yl)benzoate.

Physical properties of Benzoic acid,4-(1H-indol-2-yl)-,methyl ester are: (1)ACD/LogP: 3.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 1671; (6)ACD/BCF (pH 7.4): 1671; (7)ACD/KOC (pH 5.5): 7056; (8)ACD/KOC (pH 7.4): 7056; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.09 Å²; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 74.894 cm³; (15)Molar Volume: 205.049 cm³; (16)Polarizability: 29.69×10^-24cm³; (17)Surface Tension: 51.357 dyne/cm; (18)Density: 1.225 g/cm³; (19)Flash Point: 230.328 °C; (20)Enthalpy of Vaporization: 71.732 kJ/mol; (21)Boiling Point: 457.235 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c3ccc(c2cc1ccccc1n2)cc3
(2)InChI: InChI=1/C16H13NO2/c1-19-16(18)12-8-6-11(7-9-12)15-10-13-4-2-3-5-14(13)17-15/h2-10,17H,1H3
(3)InChIKey: LXPCCNBTEKIKLX-UHFFFAOYSA-N