1-ethynyl-4-phenylbenzene

• ChemBase ID: 69905
• Molecular Formular: C14H10
• Molecular Mass: 178.2292
• Monoisotopic Mass: 178.07825032
• SMILES: c1(ccc(cc1)C#C)c1ccccc1
• Canonical SMILES: C#Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C14H10/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13/h1,3-11H
• InChIKey: BPBNKCIVWFCMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-phenylbenzene
• IUPAC Traditional name: 1-ethynyl-4-phenylbenzene
• Synonyms: 4-Ethynylbiphenyl 95%; 4-Ethynylbiphenyl; 4-Ethynyl-1,1'-biphenyl; 4-乙炔基联苯基

Database IDs

• CAS Number: 29079-00-3
• MDL Number: MFCD00102191
• PubChem SID: 162035630; 24874192
• PubChem CID: 34464

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7713065
• LogD (pH = 7.4): 3.7713065
• Log P: 3.7713065
• Molar Refractivity: 56.3665 cm^3
• Polarizability: 24.091345 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87°C; 88-91 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: C6H5C6H4C≡CH

DETAILS

Sigma Aldrich - 521175

Packaging
5 g in glass bottle