Basic information
- CAS
131-67-9- Standard SMILES
C#CC(C)(CC)OC(=O)c1ccccc1C(=O)O- InChIKey
CZGIRAWWWHPJHM-UHFFFAOYSA-N- Molecular formula
- C14H14O4
- Average molar mass
- 246.26 g/mol
- Monoisotopic mass
- 246.08920892
Names & identifiers
- Preferred name
- Phthalofyne
- IUPAC
- 2-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid
- English name
- Ftalofyne
- Molecular formula
- C14H14O4
- Molecular weight
- 246.26
Names & synonyms
PHTHALOFYNEFtalofyne131-67-9FtalofynumFtalofinaDTXSID9057634TA9XO4D05J1,2-Benzenedicarboxylic acid, mono(1-ethyl-1-methyl-2-propynyl) ester2-(((3-Methylpent-1-yn-3-yl)oxy)carbonyl)benzoic acidNSC-256142-{[(3-methylpent-1-yn-3-yl)oxy]carbonyl}benzoic acidDTXCID0031423
Show more names
3-methyl-1-pentyn-3-ol hydrogen phthalate2-(1-ethyl-1-methyl-prop-2-ynoxy)carbonylbenzoic acidPhthalic acid hydrogen 1-(1-ethyl-1-methyl-2-propynyl)Phthalic acid hydrogen 1-(3-methyl-1-pentyn-3-yl) ester2-{[(1-ethyl-1-methyl-2-propynyl)oxy]carbonyl}benzoic acidPhthalic acid hydrogen 1-(1-ethyl-1-methyl-2-propynyl) ester
NSC25614RefChem:10955651,2-Benzenedicarboxylic acid, 1-(1-ethyl-1-methyl-2-propyn-1-yl) esterWhipcideMethalofynePhthalofyne [USAN]2-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acidFtalofyne [INN]
Database identifiers
- CAS
131-67-9- PubChem CID
- 8573
- DTXSID
DTXSID9057634- ChEMBL
CHEMBL2107106- UNII
- TA9XO4D05J
- Nikkaji
- J5.564F
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 379
Physicochemical properties
- Melting point
- 96 · 96-98°
- FDA UNII
- 9 XO4D05J · TA9XO4D05J
- Toxicity
- 50 oral · LD50 oral in mouse: 400mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 oral in mouse: 400mg/kg
Chemistry & industry
Applications
UsesAnthelmintic (veterinary).
Suppliers1 total
Alchem Pharmtech,Inc.8485655694 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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