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

• ChemBase ID: 142915
• Molecular Formular: C22H17P
• Molecular Mass: 312.344141
• Monoisotopic Mass: 312.10678717
• SMILES: c1ccc2c(c1)ccc1c2c2c(ccc3c2cccc3)CPC1
• Canonical SMILES: P1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3
• InChI: InChI=1S/C22H17P/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
• InChIKey: ZOEOSXZNQTXHDI-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
• 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
• Synonyms: (11bS)-4,5-Dihydro-3H-dinaphtho[2,1-c:1′,2′-e]phosphepine; (11bR)-4,5-Dihydro-3H-dinaphtho[2,1-c:1′,2′-e]phosphepine; (11bS)-4,5-二氢-3H-二萘并[2,1-c:1′,2′-e]磷杂庚英; (11bR)-4,5-二氢-3H-二萘并[2,1-c:1′,2′-e]磷杂庚英

Database IDs

• CAS Number: 1191447-90-1
• MDL Number: MFCD15144806
• PubChem SID: 162237141
• PubChem CID: 11232617

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: 156-161 °C; 158-162 °C
• Flash Point: >110 °C; >230 °F
• Optical Rotation: [α]22/D +368°, c = 0.5 in chloroform; [α]22/D -376°, 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; 3
• Risk Statements: 11-22
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H302
• GHS Precautionary statements: P210
• RID/ADR: UN 1325 4.1/PG 2; UN 1325 4.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C22H17P

DETAILS

Sigma Aldrich - 710601

Packaging
100 mg in glass bottle

Sigma Aldrich - 710660

Packaging
100 mg in glass bottle