methyl 3-ethynylbenzoate

• ChemBase ID: 88612
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: O(C(=O)c1cc(ccc1)C#C)C
• Canonical SMILES: COC(=O)c1cccc(c1)C#C
• InChI: InChI=1S/C10H8O2/c1-3-8-5-4-6-9(7-8)10(11)12-2/h1,4-7H,2H3
• InChIKey: DDXZMLZQQWVSRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-ethynylbenzoate
• IUPAC Traditional name: methyl 3-ethynylbenzoate
• Synonyms: 3-(Methoxycarbonyl)phenylacetylene; Methyl 3-ethynylbenzoate; 3-ETHYNYL-BENZOIC ACID METHYL ESTER

Database IDs

• CAS Number: 10602-06-9
• PubChem SID: 162075534
• PubChem CID: 11275159

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.127558
• LogD (pH = 7.4): 2.127558
• Log P: 2.127558
• Molar Refractivity: 43.2556 cm^3
• Polarizability: 17.319624 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%