methyl 4-ethynylbenzoate

• ChemBase ID: 53672
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: C(=O)(c1ccc(cc1)C#C)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C#C
• InChI: InChI=1S/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H3
• InChIKey: JPGRSTBIEYGVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-ethynylbenzoate
• IUPAC Traditional name: methyl 4-ethynylbenzoate
• Synonyms: 4-Ethynylbenzoic acid methyl ester; 4-(Methoxycarbonyl)phenylacetylene; Methyl 4-ethynylbenzoate; 4-Ethynylbenzoic acid methyl ester; Methyl 4-ethynylbenzoate; 4-乙炔基苯甲酸甲酯

Database IDs

• CAS Number: 3034-86-4
• MDL Number: MFCD00168820
• PubChem SID: 162058435
• PubChem CID: 640163

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: 17.319595 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C; 92-94°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 97%; 98%