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39149-13-8

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Basic Information
CAS No.: 39149-13-8
Name: 4-acetaminophenoxyacetic acid
Article Data: 6
Molecular Structure:
Molecular Structure of 39149-13-8 (4-acetaminophenoxyacetic acid)
Formula: C10H11NO4
Molecular Weight: 209.202
Synonyms: Aceticacid, (p-acetamidophenoxy)- (7CI);Acetic acid, [4-(acetylamino)phenoxy]-(9CI);(4-Acetaminophenoxy)acetic acid;4-Acetamidophenoxyacetic acid;NSC519725;p-Acetamidophenoxyacetic acid;
Density: 1.326 g/cm3
Melting Point: 175-177 °C
Boiling Point: 469.6 °C at 760 mmHg
Flash Point: 237.8 °C
PSA: 75.63000
LogP: 1.18140
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Specification

The Acetic acid,2-[4-(acetylamino)phenoxy]- with CAS registry number of 39149-13-8 is also known as (4-Acetamidophenoxy)acetic acid. The IUPAC name is 2-(4-Acetamidophenoxy)acetic acid. In addition, the formula is C10H11NO4 and the molecular weight is 209.20.

Physical properties about Acetic acid,2-[4-(acetylamino)phenoxy]- are: (1)ACD/LogP: 0.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.99; (4)ACD/LogD (pH 7.4): -3.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 53.4 cm3; (15)Molar Volume: 157.6 cm3; (16)Polarizability: 21.16×10-24cm3; (17)Surface Tension: 54.9 dyne/cm; (18)Density: 1.326 g/cm3; (19)Flash Point: 237.8 °C; (20)Enthalpy of Vaporization: 77.12 kJ/mol; (21)Boiling Point: 469.6 °C at 760 mmHg; (22)Vapour Pressure: 1.27E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(Nc1ccc(OCC(=O)O)cc1)C
2. InChI: InChI=1/C10H11NO4/c1-7(12)11-8-2-4-9(5-3-8)15-6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
3. InChIKey: LYJCGBYEVXKOST-UHFFFAOYAD
4. Std. InChI: InChI=1S/C10H11NO4/c1-7(12)11-8-2-4-9(5-3-8)15-6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
5. Std. InChIKey: LYJCGBYEVXKOST-UHFFFAOYSA-N