4-(1-{4-[(chlorocarbonyl)oxy]phenyl}cyclohexyl)phenyl chloroformate

• ChemBase ID: 149724
• Molecular Formular: C20H18Cl2O4
• Molecular Mass: 393.26052
• Monoisotopic Mass: 392.05821442
• SMILES: c1cc(ccc1C1(CCCCC1)c1ccc(cc1)OC(=O)Cl)OC(=O)Cl
• Canonical SMILES: ClC(=O)Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)OC(=O)Cl
• InChI: InChI=1S/C20H18Cl2O4/c21-18(23)25-16-8-4-14(5-9-16)20(12-2-1-3-13-20)15-6-10-17(11-7-15)26-19(22)24/h4-11H,1-3,12-13H2
• InChIKey: JBBVUMYPDFKNDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{4-[(chlorocarbonyl)oxy]phenyl}cyclohexyl)phenyl chloroformate
• IUPAC Traditional name: 4-(1-{4-[(chlorocarbonyl)oxy]phenyl}cyclohexyl)phenyl chloroformate
• Synonyms: 4,4′-Cyclohexylidenebisphenol bischloroformate; Bisphenol Z bis(chloroformate); 4,4'-亚环己基二苯酚二氯甲酸酯; 双酚 Z 双氯甲酸酯

Database IDs

• CAS Number: 91174-67-3
• PubChem SID: 162243886; 24877769
• PubChem CID: 5003969

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.7500615
• LogD (pH = 7.4): 6.7500615
• Log P: 6.7500615
• Molar Refractivity: 111.0049 cm^3
• Polarizability: 39.11695 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 57-61 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: (ClCO2C6H4)2C6H10

DETAILS

Sigma Aldrich - 530700

Packaging
1, 10 g in glass bottle