4-(2-{4-[(chlorocarbonyl)oxy]phenyl}propan-2-yl)phenyl chloroformate

• ChemBase ID: 146996
• Molecular Formular: C17H14Cl2O4
• Molecular Mass: 353.19666
• Monoisotopic Mass: 352.02691429
• SMILES: CC(C)(c1ccc(cc1)OC(=O)Cl)c1ccc(cc1)OC(=O)Cl
• Canonical SMILES: ClC(=O)Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)Cl)(C)C
• InChI: InChI=1S/C17H14Cl2O4/c1-17(2,11-3-7-13(8-4-11)22-15(18)20)12-5-9-14(10-6-12)23-16(19)21/h3-10H,1-2H3
• InChIKey: MMWCQWOKHLEYSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{4-[(chlorocarbonyl)oxy]phenyl}propan-2-yl)phenyl chloroformate
• IUPAC Traditional name: bisphenol A bis(chloroformate)
• Synonyms: Bisphenol A bis(chloroformate); 双酚 A 双氯甲酸酯

Database IDs

• CAS Number: 2024-88-6
• EC Number: 217-970-8
• MDL Number: MFCD00060109
• PubChem SID: 24863362; 162241188
• PubChem CID: 74843

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8800817
• LogD (pH = 7.4): 5.8800817
• Log P: 5.8800817
• Molar Refractivity: 99.0041 cm^3
• Polarizability: 34.33875 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 90-92 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Linear Formula: (ClCO2C6H4)2C(CH3)2

DETAILS

Sigma Aldrich - 375071

Packaging
10 g in glass bottle