3-(4-ethynylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

• ChemBase ID: 295143
• Molecular Formular: C18H13BN2
• Molecular Mass: 268.12022
• Monoisotopic Mass: 268.11717883
• SMILES: B1(Nc2cccc3c2c(ccc3)N1)c1ccc(cc1)C#C
• Canonical SMILES: C#Cc1ccc(cc1)B1Nc2cccc3c2c(N1)ccc3
• InChI: InChI=1S/C18H13BN2/c1-2-13-9-11-15(12-10-13)19-20-16-7-3-5-14-6-4-8-17(21-19)18(14)16/h1,3-12,20-21H
• InChIKey: TWFRZZNXKJNXLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethynylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene
• IUPAC Traditional name: 3-(4-ethynylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene
• Synonyms: 2-(4-Ethynylphenyl)-1H-naphtho[1,8-de]-1,3,2-diazaborinane; 2-(4-Ethynylphenyl)-2,3-dihydro-1H-naphtho[1,8-de]-1,3,2-diazaborinine

Database IDs

• PubChem SID: 180680674
• PubChem CID: 71306572

CALCULATED PROPERTIES

• Acid pKa: 14.142263
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9618
• LogD (pH = 7.4): 3.9618
• Log P: 3.9618
• Molar Refractivity: 82.0 cm^3
• Polarizability: 33.700233 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%