(4-phenylbuta-1,3-diyn-1-yl)benzene

• ChemBase ID: 107307
• Molecular Formular: C16H10
• Molecular Mass: 202.2506
• Monoisotopic Mass: 202.07825032
• SMILES: c1ccc(cc1)C#CC#Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)C#CC#Cc1ccccc1
• InChI: InChI=1S/C16H10/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-12H
• InChIKey: HMQFJYLWNWIYKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenylbuta-1,3-diyn-1-yl)benzene
• IUPAC Traditional name: diphenylbutadiyne
• Synonyms: DIPHENYLDIACETYLENE; 1,4-Diphenylbutadiyne; 1,4-Diphenyldiacetylene; 1,4-二苯基丁二炔

Database IDs

• CAS Number: 886-66-8
• EC Number: 212-953-1
• MDL Number: MFCD00004787
• Beilstein Number: 1910105
• PubChem SID: 162093429; 24849914
• PubChem CID: 70174

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.568159
• LogD (pH = 7.4): 4.568159
• Log P: 4.568159
• Molar Refractivity: 62.458 cm^3
• Polarizability: 25.184092 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-87 °C(lit.); 86-87°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: C6H5C≡CC≡CC6H5

DETAILS

MP Biomedicals - 05203297

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 161233

Packaging
1, 5, 25 g in glass bottle