4-ethynyl-1,2-dimethoxybenzene

• ChemBase ID: 88170
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: O(c1ccc(cc1OC)C#C)C
• Canonical SMILES: COc1cc(C#C)ccc1OC
• InChI: InChI=1S/C10H10O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h1,5-7H,2-3H3
• InChIKey: UWSHHXXCHBLOFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynyl-1,2-dimethoxybenzene
• IUPAC Traditional name: 4-ethynyl-1,2-dimethoxybenzene
• Synonyms: 4-Ethynyl-1,2-dimethoxy-benzene; 1,2-Dimethoxy-4-ethynylbenzene; 3,4-Dimethoxyphenylacetylene

Database IDs

• CAS Number: 4302-52-7
• MDL Number: MFCD03839986
• PubChem SID: 162075196
• PubChem CID: 3616421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8087386
• LogD (pH = 7.4): 1.8087386
• Log P: 1.8087386
• Molar Refractivity: 44.1567 cm^3
• Polarizability: 17.937458 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-76°C
• Boiling Point: 130°C/15mm

Safety Information

• Storage Warning: Irritant/Light Sensitive/Store under Argon/Keep Cold

Product Information

• Purity: 95+%; 98%