1-chloro-3-(4-{2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propan-2-ol

• ChemBase ID: 158397
• Molecular Formular: C21H26Cl2O4
• Molecular Mass: 413.33474
• Monoisotopic Mass: 412.12081467
• SMILES: CC(C)(c1ccc(cc1)OCC(CCl)O)c1ccc(cc1)OCC(CCl)O
• Canonical SMILES: ClCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O
• InChI: InChI=1S/C21H26Cl2O4/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,24-25H,11-14H2,1-2H3
• InChIKey: PTCFDJRJOGPUFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(4-{2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-chloro-3-(4-{2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propan-2-ol
• Synonyms: BADGE-2HCl; 2,2-Bis[4-(3-chloro-2-hydroxypropoxy)phenyl]propane; Bisphenol A bis(3-chloro-2-hydroxypropyl) ether; 2,2-二[4-(3-氯-2-羟基丙氧基)苯基]丙烷; 双酚 A 二(3-氯-2-羟丙基)醚

Database IDs

• CAS Number: 4809-35-2
• MDL Number: MFCD01862947
• Beilstein Number: 2302053
• PubChem SID: 162252533; 24849121
• PubChem CID: 3479589

CALCULATED PROPERTIES

• Acid pKa: 13.279328
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.405073
• LogD (pH = 7.4): 4.4050727
• Log P: 4.405073
• Molar Refractivity: 118.8513 cm^3
• Polarizability: 42.66719 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 10
• 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
• 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: ≥97.0% (HPLC)
• Grade: analytical standard, for food analysis
• Empirical Formula (Hill Notation): C21H26Cl2O4

DETAILS

Sigma Aldrich - 15136

Other Notes
Standard for determining toxic monomers released from polymers of the inner coating of cans1,2,3