2-ethynyl-6-methoxynaphthalene

• ChemBase ID: 139571
• Molecular Formular: C13H10O
• Molecular Mass: 182.2179
• Monoisotopic Mass: 182.07316494
• SMILES: COc1ccc2cc(ccc2c1)C#C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C#C
• InChI: InChI=1S/C13H10O/c1-3-10-4-5-12-9-13(14-2)7-6-11(12)8-10/h1,4-9H,2H3
• InChIKey: PATPLTUFXUXNDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-6-methoxynaphthalene
• IUPAC Traditional name: 2-ethynyl-6-methoxynaphthalene
• Synonyms: 2-Ethynyl-6-methoxynaphthalene; 2-乙炔基-6-甲氧基萘

Database IDs

• CAS Number: 129113-00-4
• MDL Number: MFCD00089947
• PubChem SID: 162233819; 24882499
• PubChem CID: 4586522

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9558866
• LogD (pH = 7.4): 2.9558866
• Log P: 2.9558866
• Molar Refractivity: 54.1437 cm^3
• Polarizability: 23.035585 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-50/53
• Safety Statements: 26-39-60-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H10O

DETAILS

Sigma Aldrich - 632635

Packaging
1, 5 g in glass bottle