Name: 3-AMINO-4-ETHYLBENZOIC ACID
SKU: 5129-23-7

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Basic Information

Molecular Structure:
CAS No.:	5129-23-7
Name:	3-AMINO-4-ETHYLBENZOIC ACID
Article Data:	6

Formula:	C₉H₁₁NO₂
Molecular Weight:	165.192
Synonyms:	3-Amino-4-ethylbenzoicacid;
Density:	1.205 g/cm³
Melting Point:	149.4-149.7 °C(Solv: water (7732-18-5))
Boiling Point:	349.015 °C at 760 mmHg
Flash Point:	164.878 °C
PSA:	63.32000
LogP:	2.11060

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Specification

The 3-Amino-4-ethylbenzoic acid, with the CAS registry number 5129-23-7, is also known as Benzoic acid, 3-amino-4-ethyl-. This chemical's molecular formula is C₉H₁₁NO₂ and molecular weight is 165.19. Its systematic name is called 3-Amino-4-ethylbenzoic acid.

Physical properties about this chemical are:(1)ACD/LogP: 1.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 22; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 63.32 Å²; (12)Index of Refraction: 1.601; (13)Molar Refractivity: 46.968 cm³; (14)Molar Volume: 137.06 cm³; (15)Surface Tension: 54.167 dyne/cm; (16)Density: 1.205 g/cm³; (17)Flash Point: 164.878 °C; (18)Enthalpy of Vaporization: 62.628 kJ/mol; (19)Boiling Point: 349.015 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCc1ccc(cc1N)C(O)=O
(2)InChI: InChI=1/C9H11NO2/c1-2-6-3-4-7(9(11)12)5-8(6)10/h3-5H,2,10H2,1H3,(H,11,12)
(3)InChIKey: LLZSVDFDTYGEEG-UHFFFAOYAP