(2-ethynylphenyl)methanol

• ChemBase ID: 141949
• Molecular Formular: C9H8O
• Molecular Mass: 132.15922
• Monoisotopic Mass: 132.05751488
• SMILES: C#Cc1ccccc1CO
• Canonical SMILES: C#Cc1ccccc1CO
• InChI: InChI=1S/C9H8O/c1-2-8-5-3-4-6-9(8)7-10/h1,3-6,10H,7H2
• InChIKey: ZKCWIJQOZHADEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethynylphenyl)methanol
• IUPAC Traditional name: (2-ethynylphenyl)methanol
• Synonyms: 2-Ethynylbenzyl alcohol; 2-乙炔苯甲醇

Database IDs

• CAS Number: 10602-08-1
• MDL Number: MFCD06200681
• PubChem SID: 24874088; 162236181
• PubChem CID: 11007947

CALCULATED PROPERTIES

• Acid pKa: 14.832621
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3567313
• LogD (pH = 7.4): 1.3567313
• Log P: 1.3567313
• Molar Refractivity: 38.0462 cm^3
• Polarizability: 15.369989 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H319-H334
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: HC≡CC6H4CH2OH

DETAILS

Sigma Aldrich - 520039

Packaging
5 g in glass bottle