(R)-(+)-3,3-Difluoro-1,2-heptanediol

Base Information

• Chemical Name: (R)-(+)-3,3-Difluoro-1,2-heptanediol
• CAS No.: 158358-96-4
• Molecular Formula: C7H14 F2 O2
• Molecular Weight: 168.18
• Hs Code.: 2905590090
• DSSTox Substance ID: DTXSID30583816
• Nikkaji Number: J2.814.327C
• Wikidata: Q82475417
• Mol file: 158358-96-4.mol

Synonyms:(R)-(+)-3,3-Difluoro-1,2-heptanediol;158358-96-4;(2R)-3,3-DIFLUOROHEPTANE-1,2-DIOL;(R)-3,3-Difluoroheptane-1,2-diol;DTXSID30583816;AKOS002663403;(R)-(+)-3,3-Difluoro-1,2-heptanediol, 95%;J-009493

Chemical Property of (R)-(+)-3,3-Difluoro-1,2-heptanediol

Chemical Property:

• Vapor Pressure: 0.001mmHg at 25°C
• Refractive Index: n20/D 1.419(lit.)
• Boiling Point: 275.7°Cat760mmHg
• PKA: 13.15±0.20(Predicted)
• Flash Point: 120.5°C
• PSA: 40.46000
• Density: 1.118g/cm³
• LogP: 1.16510
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 168.09618601
• Heavy Atom Count: 11
• Complexity: 107

Purity/Quality:

97% ^*data from raw suppliers

(R)-(+)-3,3-Difluoro-1,2-heptanediol 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCC(C(CO)O)(F)F
• Isomeric SMILES: CCCCC([C@@H](CO)O)(F)F

Technology Process of (R)-(+)-3,3-Difluoro-1,2-heptanediol

There total 3 articles about (R)-(+)-3,3-Difluoro-1,2-heptanediol 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: 78.0%

(2R)-1,2-O-isopropylidene-3,3-difluoroheptan-1,2-diol (158358-93-1) → (R)-3,3-difluoro-1,2-dihydroxyheptane (158358-96-4)

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; at 20 ℃; for 12h;

DOI:10.1016/0957-4166(94)80051-0

Reference yield:

(2R)-1,2-O-isopropylidene-3-hydroxyheptan-1,2-diol (1093352-94-3) → (R)-3,3-difluoro-1,2-dihydroxyheptane (158358-96-4)

Guidance literature:

Multi-step reaction with 3 steps

1: (COCl)2, DMSO

2: diethylaminosulfur trifluoride / CH₂Cl₂

3: 78 percent / 4 N HCl / tetrahydrofuran / 12 h / 20 °C

With hydrogenchloride; oxalyl dichloride; diethylamino-sulfur trifluoride; dimethyl sulfoxide; In tetrahydrofuran; dichloromethane;

DOI:10.1016/0957-4166(94)80051-0

Reference yield:

(2R)-1,2-O-isopropylidene-3-oxoheptan-1,2-diol (106513-40-0) → (R)-3,3-difluoro-1,2-dihydroxyheptane (158358-96-4)

Guidance literature:

Multi-step reaction with 2 steps

1: diethylaminosulfur trifluoride / CH₂Cl₂

2: 78 percent / 4 N HCl / tetrahydrofuran / 12 h / 20 °C

With hydrogenchloride; diethylamino-sulfur trifluoride; In tetrahydrofuran; dichloromethane;

DOI:10.1016/0957-4166(94)80051-0

upstream raw materials:

(2R)-1,2-O-isopropylidene-3,3-difluoroheptan-1,2-diol

(2R)-1,2-O-isopropylidene-3-hydroxyheptan-1,2-diol

(2R)-1,2-O-isopropylidene-3-oxoheptan-1,2-diol

Downstream raw materials:

(2R)-2-benzoyloxy-1-tert-butyldimethylsilyloxy-3,3-difluoro2-hydroxyheptane

(4R)-4-benzoyloxy-5,5-difluoro-2E-nonenal

(2R)-benzoyloxy-3,3-difluoroheptanal

(2R)-2-benzoyloxy-1-hydroxy-3,3-difluoroheptane