Name: 5-BROMO-INDOLE-3-BUTYRIC ACID
SKU: 13993-31-2

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Basic Information

Molecular Structure:
CAS No.:	13993-31-2
Name:	5-BROMO-INDOLE-3-BUTYRIC ACID
Article Data:	4

Formula:	C₁₂H₁₂BrNO₂
Molecular Weight:	282.137
Synonyms:	Indole-3-butyricacid, 5-bromo- (8CI);
EINECS:	237-794-5
Density:	1.58 g/cm³
Boiling Point:	475 °C at 760 mmHg
Flash Point:	241.1 °C
PSA:	53.09000
LogP:	3.33770

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Specification

The 5-Bromoindole-3-butyric acid, with CAS registry number 13993-31-2, belongs to the following product categories: (1)Carboxylic Acids; (2)Pyrroles & Indoles; (3)Indole; (4)Carboxylic Acids; (5)Pyrroles & Indoles. It has the systematic name of 4-(5-bromo-1H-indol-3-yl)butanoic acid. And the chemical formula of this chemical is C₁₂H₁₂BrNO_2.What's more, its EINECS is 237-794-5.

Physical properties of 5-Bromoindole-3-butyric acid: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.39; (4)ACD/LogD (pH 7.4): 0.6; (5)ACD/BCF (pH 5.5): 24.79; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 204.16; (8)ACD/KOC (pH 7.4): 3.27; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 31.23 Å²; (13)Index of Refraction: 1.668; (14)Molar Refractivity: 66.59 cm³; (15)Molar Volume: 178.5 cm³; (16)Polarizability: 26.4×10^-24cm³; (17)Surface Tension: 61.1 dyne/cm; (18)Enthalpy of Vaporization: 77.79 kJ/mol; (19)Vapour Pressure: 7.91E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc2c(cc1)ncc2CCCC(=O)O
(2)InChI: InChI=1/C12H12BrNO2/c13-9-4-5-11-10(6-9)8(7-14-11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16)
(3)InChIKey: JXXIGLYAOIPPCH-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C12H12BrNO2/c13-9-4-5-11-10(6-9)8(7-14-11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16)
(5)Std. InChIKey: JXXIGLYAOIPPCH-UHFFFAOYSA-N