pentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{16,21}]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene

• ChemBase ID: 109331
• Molecular Formular: C22H14
• Molecular Mass: 278.34656
• Monoisotopic Mass: 278.10955045
• SMILES: c1cc2c(cc1)c1c(cccc1)c1cc3ccccc3cc21
• Canonical SMILES: c1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H14/c1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1/h1-14H
• InChIKey: RAASUWZPTOJQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{16,21}]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene; pentacyclo[12.8.0.0^2,^7.0^8,^1^3.0^1^6,^2^1]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
• IUPAC Traditional name: 1,2,3,4-dibenzanthracene
• Synonyms: 1,2,3,4-DIBENZANTHRACENE; Dibenz[a,c]anthracene solution; 1,2:3,4-Dibenzanthracene; Dibenz[a,c]anthracene; 二苯并[a,c]蒽 溶液; 1,2:3,4-二苯并蒽; 1,2,3,4-二苯并蒽

Database IDs

• CAS Number: 215-58-7
• EC Number: 205-920-8; 203-806-2
• MDL Number: MFCD00003603
• Beilstein Number: 1912415
• PubChem SID: 24892181; 162095032; 24893724; 24863003
• PubChem CID: 9164

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.931153
• LogD (pH = 7.4): 5.931153
• Log P: 5.931153
• Molar Refractivity: 91.8588 cm^3
• Polarizability: 41.187485 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 205°C; 205-207 °C(lit.)
• Boiling Point: 518 °C(lit.); 518°C
• Flash Point: -.4 °F; -18 °C

Safety Information

• RTECS: DM1925000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1145; 2811
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3
• Risk Statements: 11-38-50/53-65-67; 23/24/25-50; R:45
• Safety Statements: 36/37-45-61; 9-16-25-33-60-61-62; S:28-36/37/39-45-53
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H410; H301-H311-H331-H400
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501; P261-P273-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1145 3/PG 2; UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Concentration: 100 ng/μL in cyclohexane
• Grade: analytical standard, for environmental analysis; BCR® certified Reference Material
• Empirical Formula (Hill Notation): C22H14

DETAILS

MP Biomedicals - 05210674

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D31206

Packaging
100 mg in glass bottle

Sigma Aldrich - BCR094

Legal Information
BCR is a registered trademark of European Commission