(4-ethynylphenyl)methanol

• ChemBase ID: 141867
• Molecular Formular: C9H8O
• Molecular Mass: 132.15922
• Monoisotopic Mass: 132.05751488
• SMILES: C#Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C#C
• InChI: InChI=1S/C9H8O/c1-2-8-3-5-9(7-10)6-4-8/h1,3-6,10H,7H2
• InChIKey: QCZORVSTESPHCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethynylphenyl)methanol
• IUPAC Traditional name: (4-ethynylphenyl)methanol
• Synonyms: 4-Ethynylbenzyl alcohol; 4-乙炔苯甲醇

Database IDs

• CAS Number: 10602-04-7
• MDL Number: MFCD05664205
• PubChem SID: 162236101; 24874070
• PubChem CID: 11170993

CALCULATED PROPERTIES

• Acid pKa: 15.015043
• 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: 15.369477 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-44 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: HC≡CC6H4CH2OH

DETAILS

Sigma Aldrich - 519235

Packaging
5 g in glass bottle