2,4-dioxa-12,15-diaza-3-cobaltatricyclo[15.4.0.05,10]henicosa-1(17),5(10),6,8,11,15,18,20-octaene hydrate

• ChemBase ID: 147427
• Molecular Formular: C16H16CoN2O3
• Molecular Mass: 343.24304
• Monoisotopic Mass: 343.04928738
• SMILES: c1cc2c(cc1)O[Co]Oc1c(cccc1)/C=N\CC/N=C\2.O
• Canonical SMILES: C1C/N=C\c2ccccc2O[Co]Oc2c(/C=N\1)cccc2.O
• InChI: InChI=1S/C16H16N2O2.Co.H2O/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;;/h1-8,11-12,19-20H,9-10H2;;1H2/q;+2;/p-2
• InChIKey: ZHOAQDMEVUBLJP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxa-12,15-diaza-3-cobaltatricyclo[15.4.0.0^5,^1^0]henicosa-1(17),5(10),6,8,11,15,18,20-octaene hydrate
• IUPAC Traditional name: 2,4-dioxa-12,15-diaza-3-cobaltatricyclo[15.4.0.0^5,^1^0]henicosa-1(17),5(10),6,8,11,15,18,20-octaene hydrate
• Synonyms: Co(SALEN)2; N,N′-Disalicylidene-ethylenediamine cobalt(II) salt; Ethylenebis(salicylimine) cobalt(II) salt; Salcomine; N,N′-Bis(salicylidene)ethylenediaminocobalt(II) hydrate; N,N′-双水杨醛缩乙二胺 钴(II) 盐; 二亚水杨基乙二胺 钴(II) 盐; 双水杨酰胺乙基钴; N,N′-二水杨醛乙二胺钴(II) 水合物

Database IDs

• CAS Number: 207124-68-3
• EC Number: 238-012-5
• MDL Number: MFCD00149054
• PubChem SID: 24854135; 162241615
• PubChem CID: 16211653

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9590302
• LogD (pH = 7.4): 3.3482115
• Log P: 3.356
• Molar Refractivity: 78.7556 cm^3
• Polarizability: 32.43244 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: [CH2N=CHC6H4-2-(O)]2Co·xH2O

DETAILS

Sigma Aldrich - 236063

Packaging
5 g in glass bottle