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