CAS No.27018-76-4,1-Benzylindole-3-carboxylic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	27018-76-4
Name:	1-Benzylindole-3-carboxylic acid
Article Data:	16

Formula:	C₁₆H₁₃NO₂
Molecular Weight:	251.285
Synonyms:	Indole-3-carboxylicacid, 1-benzyl- (8CI);1-Benzyl-1H-indole-3-carboxylic acid;1-Benzylindole-3-carboxylic acid;
Density:	1.19 g/cm³
Melting Point:	195-196 °C(Solv: ethanol (64-17-5))
Boiling Point:	496.3 °C at 760 mmHg
Flash Point:	254 °C
PSA:	42.23000
LogP:	3.38780

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Specification

The 1-Benzylindole-3-carboxylic acid with its cas register number is 27018-76-4. It also can be called as Indole-3-carboxylic acid, 1-benzyl- and the IUPAC Name about this chemical is 1-benzylindole-3-carboxylic acid. It belongs to the following product categories, such as Indole, Building Blocks, Heterocyclic Building Blocks, Indoles and so on.

Physical properties about 1-Benzylindole-3-carboxylic acid are: (1)ACD/LogP: 3.92; (2)ACD/LogD (pH 5.5): 2.5; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 21.07; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 121.15; (7)ACD/KOC (pH 7.4): 3.85; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 31.23Å²; (12)Index of Refraction: 1.625; (13)Molar Refractivity: 74.29 cm³; (14)Molar Volume: 210 cm³; (15)Polarizability: 29.45x10^-24cm³; (16)Surface Tension: 48.1 dyne/cm; (17)Enthalpy of Vaporization: 80.46 kJ/mol; (18)Vapour Pressure: 1.14E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)C(=O)O
(2)InChI: InChI=1S/C16H13NO2/c18-16(19)14-11-17(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2,(H,18,19)
(3)InChIKey: LVYDDRHDOKXFMW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	180mg/kg (180mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03773,