1-ethynyl-3,5-dimethoxybenzene

• ChemBase ID: 139298
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: COc1cc(cc(c1)OC)C#C
• Canonical SMILES: COc1cc(OC)cc(c1)C#C
• InChI: InChI=1S/C10H10O2/c1-4-8-5-9(11-2)7-10(6-8)12-3/h1,5-7H,2-3H3
• InChIKey: HUSBBWQIJMRKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-3,5-dimethoxybenzene
• IUPAC Traditional name: 1-ethynyl-3,5-dimethoxybenzene
• Synonyms: 3,5-Dimethoxyphenylacetylene; 1-Ethynyl-3,5-dimethoxybenzene; 1-Ethynyl-3,5-dimethoxy-benzene; 3,5-二甲氧基苯乙炔

Database IDs

• CAS Number: 171290-52-1
• MDL Number: MFCD03839985
• PubChem SID: 162233546; 24881225
• PubChem CID: 4661321

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: 17.936935 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-48 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36-42/43
• Safety Statements: 22-26-36/37-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 98%; 98% (CP)
• Linear Formula: CH≡CC6H3(OCH3)2

DETAILS

Sigma Aldrich - 588520

Packaging
1, 5 g in glass bottle