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Basic Information
CAS No.: 52899-59-9
Name: 4-butyl-2-nitrophenol
Article Data: 11
Cas Database
Molecular Structure:
Molecular Structure of 52899-59-9 (4-butyl-2-nitrophenol)
Formula: C10H13NO3
Molecular Weight: 195.218
Synonyms: Phenol, 4-butyl-2-nitro-;
EINECS: 258-245-6
Density: 1.179g/cm3
Boiling Point: 297.6 °C at 760 mmHg
Flash Point: 125.6 °C
PSA: 66.05000
LogP: 3.16620
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Specification

The 4-Butyl-2-nitro-phenol, with the CAS registry number 52899-59-9, is also known as Phenol, 4-butyl-2-nitro-. Its EINECS registry number is 258-245-6. This chemical's molecular formula is C10H13NO3 and molecular weight is 195.21512. 

Physical properties about this chemical are: (1)ACD/LogP: 3.76; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.76; (4)ACD/LogD (pH 7.4): 3.44; (5)ACD/BCF (pH 5.5): 420.62; (6)ACD/BCF (pH 7.4): 202.27; (7)ACD/KOC (pH 5.5): 2618.6; (8)ACD/KOC (pH 7.4): 1259.26; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.05 Å2; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 53.49 cm3; (15)Molar Volume: 165.5 cm3; (16)Surface Tension: 47.2 dyne/cm; (17)Density: 1.179 g/cm3; (18)Flash Point: 125.6 °C; (19)Enthalpy of Vaporization: 55.9 kJ/mol; (20)Boiling Point: 297.6 °C at 760 mmHg; (21)Vapour Pressure: 0.000752 mmHg at 25 °C .

Preparation of 4-Butyl-2-nitro-phenol: this chemical can be prepared by 4-Butyl-phenol.

This reaction needs reagents HNO3, Acetic acid at temperature of 10 °C. The reaction time is 30 mins. The yield is 53%.

Uses of 4-Butyl-2-nitro-phenol: it is used to produce other chemicals. For example, it is used to produce 4-Heptyl-benzoic acid 4-butyl-2-nitro-phenyl ester. 

The reaction occurs with reagent Pyridine and other condition of heating for 14 hours. The yield is 32.7%.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1cc(ccc1O)CCCC
(2) InChI: InChI=1/C10H13NO3/c1-2-3-4-8-5-6-10(12)9(7-8)11(13)14/h5-7,12H,2-4H2,1H3
(3) InChIKey: YNCKBAUMTMYXSC-UHFFFAOYAR