Phthalofyne

Base Information

• Chemical Name: Phthalofyne
• CAS No.: 131-67-9
• Molecular Formula: C14H14 O4
• Molecular Weight: 246.263
• Hs Code.: 2918990090
• NSC Number: 295552
• UNII: TA9XO4D05J
• DSSTox Substance ID: DTXSID9057634
• Nikkaji Number: J5.564F
• NCI Thesaurus Code: C75230
• Metabolomics Workbench ID: 152641
• ChEMBL ID: CHEMBL2107106
• Mol file: 131-67-9.mol

Synonyms:Ftalofyne;PHTHALOFYNE;Whipcide;Methalofyne;131-67-9;Phthalofyne [USAN];2-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid;Ftalofynum;Ftalofino;Ftalofynum [INN-Latin];Ftalofino [INN-Spanish];Ftalofyne [INN];Mono(1-ethyl-1-methyl-2-propynyl) phthalate;3-Methyl-1-pentyn-3-yl acid phthalate;NSC 25614;1-Pentyn-3-ol, 3-methyl-, phthalate monoester;Phthalic acid, 3-methyl-1-pentyn-3-yl monoester;UNII-TA9XO4D05J;1,2-Benzenedicarboxylic acid, mono(1-ethyl-1-methyl-2-propynyl) ester;TA9XO4D05J;DTXSID9057634;Ftalofyne (INN);Phthalofyne (USAN);Phthalic acid, mono(1-ethyl-1-methyl-2-propynyl) ester;NSC-25614;16509-28-7;2-(((3-Methylpent-1-yn-3-yl)oxy)carbonyl)benzoic acid;2-{[(3-methylpent-1-yn-3-yl)oxy]carbonyl}benzoic acid;Phthalic acid, mono(1-ethyl-1-methyl-2-propynyl) ester, sodium salt;1,2-Benzenedicarboxylic acid, mono(1-ethyl-1-methyl-2-propynyl) ester, sodium salt;PHTHALOFYNE [MI];FTALOFYNE [MART.];SCHEMBL1651687;CHEMBL2107106;DTXCID0031423;PHTHALOFYNE [GREEN BOOK];Tox21_113681;NSC295552;1-Ethyl-1-methyl-2-propynyl phthalate;DB11449;NSC-295552;NCGC00249905-01;CAS-131-67-9;LS-109365;D05468;phthalic acid 1-ethyl-1-methyl-2-propynyl ester;Q27289871;2-([(1-Ethyl-1-methyl-2-propynyl)oxy]carbonyl)benzoic acid #;2-{[(1-ethyl-1-methyl-2-propynyl)oxy]carbonyl}benzoic acid;1,2-Benzenedicarboxylic acid mono(1-ethyl-1-methyl-2-propynyl) ester

Chemical Property of Phthalofyne

Chemical Property:

• Vapor Pressure: 1.71E-07mmHg at 25°C
• Melting Point: 96-98°
• Boiling Point: 411.1°Cat760mmHg
• Flash Point: 154.4°C
• PSA: 63.60000
• Density: 1.194g/cm³
• LogP: 2.34350
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 246.08920892
• Heavy Atom Count: 18
• Complexity: 379

Purity/Quality:

98%min ^*data from raw suppliers

PHTHALOFYNE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)(C#C)OC(=O)C1=CC=CC=C1C(=O)O
• Uses: Anthelmintic (veterinary).

Technology Process of Phthalofyne

There total 3 articles about Phthalofyne 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:

phthalic anhydride (85-44-9) + meparfynol (77-75-8) → 3-methyl-1-pentyn-3-ol hydrogen phthalate (131-67-9)

Guidance literature:

With pyridine;

Reference yield:

→ (-)-phthalic acid mono-(1-ethyl-1-methyl-prop-2-ynyl ester) (131-67-9,39877-73-1,39939-14-5)

Guidance literature:

With brucine;

Reference yield:

→ (+)-phthalic acid mono-(1-ethyl-1-methyl-prop-2-ynyl ester) (131-67-9,39877-73-1,39939-14-5)

Guidance literature:

With brucine;

upstream raw materials:

phthalic anhydride

meparfynol

Downstream raw materials:

(S)-3-methyl-1-pentyn-3-ol hydrogen phthalate

Refernces