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

• ChemBase ID: 156862
• Molecular Formular: C21H27ClO5
• Molecular Mass: 394.88908
• Monoisotopic Mass: 394.15470164
• SMILES: CC(C)(c1ccc(cc1)OCC(CO)O)c1ccc(cc1)OCC(CCl)O
• Canonical SMILES: OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O
• InChI: InChI=1S/C21H27ClO5/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/h3-10,17-18,23-25H,11-14H2,1-2H3
• InChIKey: HDTYUHNZRYZEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diol
• IUPAC Traditional name: 3-(4-{2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diol
• Synonyms: BADGE-HCl-H2O; 2-[4-(3-Chloro-2-hydroxypropyloxy)phenyl]-2-[4-(2,3-dihydroxypropyloxy)phenyl]propane; Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether; 2-[4-(3-氯-2-羟基丙氧基)苯基]-2-[4-(2,3-二羟基丙氧基)苯基]丙烷; 双酚 A (3-氯-2-羟丙基) (2,3-二羟基丙基)醚

Database IDs

• CAS Number: 227947-06-0
• MDL Number: MFCD02683414
• PubChem SID: 162250999; 24889661
• PubChem CID: 4166922

CALCULATED PROPERTIES

• Acid pKa: 13.300748
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.0504816
• LogD (pH = 7.4): 3.0504808
• Log P: 3.0504816
• Molar Refractivity: 115.8003 cm^3
• Polarizability: 41.46069 Å^3
• Polar Surface Area: 79.15 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: analytical standard, for food analysis
• Empirical Formula (Hill Notation): C21H27ClO5

DETAILS

Sigma Aldrich - 92427

Other Notes
Standard for determination of toxic BADGE and derivatives in canned food1,2