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40047-22-1

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Basic Information
CAS No.: 40047-22-1
Name: 6-(BENZYLOXY)-1H-INDOLE-2-CARBOXYLIC ACID
Article Data: 5
Molecular Structure:
Molecular Structure of 40047-22-1 (6-(BENZYLOXY)-1H-INDOLE-2-CARBOXYLIC ACID)
Formula: C16H13NO3
Molecular Weight: 267.2793
Synonyms: 2-Indolecarboxylicacid, 6-(benzyloxy)- (5CI);6-(Benzyloxy)indole-2-carboxylic acid;
Density: 1.342 g/cm3
Boiling Point: 531.1 °C at 760 mmHg
Flash Point: 275 °C
PSA: 62.32000
LogP: 3.44510
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Specification

The 1H-Indole-2-carboxylicacid, 6-(phenylmethoxy)- is an organic compound with the formula C16H13NO3. The systematic name of this chemical is 6-(benzyloxy)-1H-indole-2-carboxylic acid. With the CAS registry number 40047-22-1, the product's category is Pharmacetical.

Physical properties about 1H-Indole-2-carboxylicacid, 6-(phenylmethoxy)- are: (1)ACD/LogP: 3.82; (2)ACD/LogD (pH 5.5): 2.69; (3)ACD/LogD (pH 7.4): 1.05; (4)ACD/BCF (pH 5.5): 34.96; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 211.59; (7)ACD/KOC (pH 7.4): 4.86; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 40.46 Å2; (12)Index of Refraction: 1.696; (13)Molar Refractivity: 76.62 cm3; (14)Molar Volume: 199.1 cm3; (15)Polarizability: 30.37×10-24cm3; (16)Surface Tension: 63.3 dyne/cm; (17)Density: 1.342 g/cm3; (18)Flash Point: 275 °C; (19)Enthalpy of Vaporization: 84.9 kJ/mol; (20)Boiling Point: 531.1 °C at 760 mmHg; (21)Vapour Pressure: 4.13E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c3cc2ccc(OCc1ccccc1)cc2n3
(2)InChI: InChI=1/C16H13NO3/c18-16(19)15-8-12-6-7-13(9-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19)
(3)InChIKey: LRPMQYYRQWFNIA-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C16H13NO3/c18-16(19)15-8-12-6-7-13(9-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19)
(5)Std. InChIKey: LRPMQYYRQWFNIA-UHFFFAOYSA-N