13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene borane

• ChemBase ID: 143383
• Molecular Formular: C22H20BP
• Molecular Mass: 326.178961
• Monoisotopic Mass: 326.13956767
• SMILES: B.c1ccc2c(c1)ccc1c2c2c(ccc3c2cccc3)CPC1
• Canonical SMILES: P1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3.B
• InChI: InChI=1S/C22H17P.BH3/c1-3-7-19-15(5-1)9-11-17-13-23-14-18-12-10-16-6-2-4-8-20(16)22(18)21(17)19;/h1-12,23H,13-14H2;1H3
• InChIKey: CDJLGSCFLBPQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene borane
• IUPAC Traditional name: 13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene borane
• Synonyms: (11bR)-4,5-Dihydro-3H-dinaphtho[2,1-c:1′,2′-e]phosphepine borane; (11bR)-4,5-二氢-3H-二萘并[2,1-c:1′,2′-e]磷杂庚英硼烷

Database IDs

• PubChem SID: 162237603
• PubChem CID: 11232616

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.440035
• LogD (pH = 7.4): 5.4403954
• Log P: 5.4404
• Molar Refractivity: 98.4004 cm^3
• Polarizability: 42.41701 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 201-205 °C
• Optical Rotation: [α]22/D -272°, c = 0.5 in chloroform

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H334
• GHS Precautionary statements: P210-P261-P342 + P311
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C22H20BP

DETAILS

Sigma Aldrich - 710636

Packaging
100 mg in glass bottle