1,3,5-triethynylbenzene

• ChemBase ID: 76485
• Molecular Formular: C12H6
• Molecular Mass: 150.17604
• Monoisotopic Mass: 150.04695019
• SMILES: C#Cc1cc(cc(c1)C#C)C#C
• Canonical SMILES: C#Cc1cc(C#C)cc(c1)C#C
• InChI: InChI=1S/C12H6/c1-4-10-7-11(5-2)9-12(6-3)8-10/h1-3,7-9H
• InChIKey: ZDRMMTYSQSIGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triethynylbenzene
• IUPAC Traditional name: 1,3,5-triethynylbenzene
• Synonyms: 1,3,5-Triethynylbenzene; 1,3,5-Triethynylbenzene; 1,3,5-三乙炔苯

Database IDs

• CAS Number: 7567-63-7
• MDL Number: MFCD00068621
• PubChem SID: 162041389
• PubChem CID: 139048

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4257517
• LogD (pH = 7.4): 2.4257517
• Log P: 2.4257517
• Molar Refractivity: 41.5749 cm^3
• Polarizability: 18.109901 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C; 105-107°C

Safety Information

• Storage Warning: Flammable/Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1325
• Hazard Class: 4.1
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 7-26-33-37-43-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H228-H315-H319-H335
• GHS Precautionary statements: P210-P241-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; 98%