1-ethynyl-4-methoxy-2-methylbenzene

• ChemBase ID: 141938
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: Cc1cc(ccc1C#C)OC
• Canonical SMILES: COc1ccc(c(c1)C)C#C
• InChI: InChI=1S/C10H10O/c1-4-9-5-6-10(11-3)7-8(9)2/h1,5-7H,2-3H3
• InChIKey: IETBNYUYILAKFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-methoxy-2-methylbenzene
• IUPAC Traditional name: 1-ethynyl-4-methoxy-2-methylbenzene
• Synonyms: 1-Ethynyl-4-methoxy-2-methylbenzene; 1-乙炔基-4-甲氧基-2-甲基苯

Database IDs

• CAS Number: 74331-69-4
• MDL Number: MFCD05865155
• PubChem SID: 162236170; 24874194
• PubChem CID: 16213796

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4798312
• LogD (pH = 7.4): 2.4798312
• Log P: 2.4798312
• Molar Refractivity: 42.7347 cm^3
• Polarizability: 17.20023 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-34 °C(lit.)
• Flash Point: 199.4 °F; 93 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26-36/37
• 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: 97%
• Linear Formula: CH3OC6H3(CH3)C≡CH

DETAILS

Sigma Aldrich - 521191

Packaging
1, 5 g in glass bottle