1,3-diethynylbenzene

• ChemBase ID: 141923
• Molecular Formular: C10H6
• Molecular Mass: 126.15464
• Monoisotopic Mass: 126.04695019
• SMILES: C#Cc1cccc(c1)C#C
• Canonical SMILES: C#Cc1cccc(c1)C#C
• InChI: InChI=1S/C10H6/c1-3-9-6-5-7-10(4-2)8-9/h1-2,5-8H
• InChIKey: PNXLPYYXCOXPBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethynylbenzene
• IUPAC Traditional name: 1,3-diethynylbenzene
• Synonyms: 1,3-Diethynylbenzene; 1,3-二乙炔苯

Database IDs

• CAS Number: 1785-61-1
• MDL Number: MFCD00041686
• PubChem SID: 162236156; 24882478
• PubChem CID: 123130

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2749164
• LogD (pH = 7.4): 2.2749164
• Log P: 2.2749164
• Molar Refractivity: 36.4026 cm^3
• Polarizability: 15.538183 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 188-189 °C(lit.)
• Flash Point: 163.4 °F; 73 °C
• Density: 0.949 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5820(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H6

DETAILS

Sigma Aldrich - 632104

Packaging
1, 5 g in glass bottle