2-Propylbenzene-1,3-diol

Base Information

• Chemical Name: 2-Propylbenzene-1,3-diol
• CAS No.: 13331-19-6
• Molecular Formula: C9H12O2
• Molecular Weight: 152.193
• Hs Code.: 2907299090
• NSC Number: 95252
• DSSTox Substance ID: DTXSID40928072
• Nikkaji Number: J626.039J
• Wikidata: Q72503026
• Mol file: 13331-19-6.mol

Synonyms:2-propylbenzene-1,3-diol;13331-19-6;1,3-Benzenediol, propyl-;1,3-Benzenediol, 2-propyl-;2-PROPYLRESORCINOL;2-n-Propylresorcinol;68146-94-1;MFCD00100568;Propyl-1,3-benzenediol;1,3-Benzenediol,2-propyl-;1,3-dihydroxy-2-propylbenzene;propyl resorcinol;NSC95252;2-Propyl resorcinol;2-(n-propyl)resorcinol;2-Propyl-1,3-benzenediol;2-propyl-benzene-1,3-diol;SCHEMBL69199;2,4-Dihydroxy-3-propylbenzene;2-Propyl-1,3-Dihydroxybenzene;DTXSID40928072;XDCMHOFEBFTMNL-UHFFFAOYSA-N;NSC-95252;AKOS005254882;TS-02025;CS-0128889;FT-0636869;D97752;A806592;A836130;(S)-2-Amino-N-(2-hydroxyethyl)-3-(4-methoxyphenyl)propanamide

Chemical Property of 2-Propylbenzene-1,3-diol

Chemical Property:

• Vapor Pressure: 0.001mmHg at 25°C
• Melting Point: 101-103 °C
• Refractive Index: 1.565
• Boiling Point: 302.907 °C at 760 mmHg
• PKA: 9.97±0.10(Predicted)
• Flash Point: 149.13 °C
• PSA: 40.46000
• Density: 1.122 g/cm³
• LogP: 2.05030
• Water Solubility.: Solightly soluble in water.
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 152.083729621
• Heavy Atom Count: 11
• Complexity: 104

Purity/Quality:

98%min ^*data from raw suppliers

2-Propylbenzene-1,3-diol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:
• Hazard Codes: R36/37/38:
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC1=C(C=CC=C1O)O
• Uses: 2-Propylbenzene-1,3-diol is a useful building block used in the preparation of azolylbutoxychromenone derivatives as liver X receptor β-selective agonists.

Technology Process of 2-Propylbenzene-1,3-diol

There total 16 articles about 2-Propylbenzene-1,3-diol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 95.0%

1,3-Dimethoxy-2-(prop-1'-yl)benzene (16929-64-9) → 2-propyl-1,3-benzenediol (13331-19-6)

Guidance literature:

With pyridine hydrochloride; at 180 ℃; for 8h;

DOI:10.1021/jm00022a006

Reference yield: 66.0%

2-n-propylcyclohexane-1,3-dione (32774-65-5) → 2-propyl-1,3-benzenediol (13331-19-6)

Guidance literature:

With 4-methylisopropylbenzene; palladium on activated charcoal; at 150 ℃; for 48h;

Reference yield:

1,3-Dimethoxybenzene (151-10-0) → 2-propyl-1,3-benzenediol (13331-19-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 1)nBuLi / 1) THF, hexane, a) -25 deg C, 3 h, b) -5 deg C, 0.5 h, 2) THF, -5 deg C to rt, overnight

2: 70 percent / BBr₃ / CH₂Cl₂ / 1) -30 deg C, 2.5 h, 2) -30 deg C to rt, overnight

With n-butyllithium; boron tribromide; In dichloromethane;

DOI:10.1021/jm00124a014

upstream raw materials:

2-allyl-1,3-dihydroxybenzene

<3-Methoxy-2-propyl-phenyl>-4-brom-benzolsulfonat

1-(2,6-dihydroxyphenyl)-1-propanone

1,3-Dimethoxy-2-(prop-1'-yl)benzene

Downstream raw materials:

2,4-dihydroxy-3-propyl-benzaldehyde

1,3-bis-(4-nitro-benzoyloxy)-2-propyl-benzene

1-(2,4-dihydroxy-3-propylphenyl)ethanone

2,4-dihydroxy-3-propylphenyl ethyl ketone

Refernces

• 1、 -. "CHROMEN-2-ONE DERIVATIVES". Page/Page column 19. . Retrieved 2010/11/28.
• 2、 -. "Leukotriene antagonists for use in the treatment or prevention of alzheimer's disease". . . Retrieved 2008/06/13.