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

• ChemBase ID: 156863
• Molecular Formular: C21H25ClO4
• Molecular Mass: 376.8738
• Monoisotopic Mass: 376.14413696
• SMILES: CC(C)(c1ccc(cc1)OCC1CO1)c1ccc(cc1)OCC(CCl)O
• Canonical SMILES: ClCC(COc1ccc(cc1)C(c1ccc(cc1)OCC1CO1)(C)C)O
• InChI: InChI=1S/C21H25ClO4/c1-21(2,15-3-7-18(8-4-15)24-12-17(23)11-22)16-5-9-19(10-6-16)25-13-20-14-26-20/h3-10,17,20,23H,11-14H2,1-2H3
• InChIKey: HLLOKZYCSSQYEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(4-{2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-chloro-3-(4-{2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl}phenoxy)propan-2-ol
• Synonyms: BADGE-HCl; 2-[4-(3-Chloro-2-hydroxypropyloxy)pheny]-2-[4-(glycidyloxy)phenyl]propane; Bisphenol A (3-chloro-2-hydroxypropyl) glycidyl ether; 2-[4-(3-氯-2-羟基丙氧基)苯基]-2-[4-(氧化缩水甘油)苯基]丙烷; 双酚 A (3-氯-2-羟丙基)缩水甘油醚

Database IDs

• CAS Number: 13836-48-1
• MDL Number: MFCD10567366
• PubChem SID: 162251000; 24886510
• PubChem CID: 4169196

CALCULATED PROPERTIES

• Acid pKa: 13.5803585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.212185
• LogD (pH = 7.4): 4.212185
• Log P: 4.212185
• Molar Refractivity: 112.2902 cm^3
• Polarizability: 40.171215 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38-43
• Safety Statements: 26-28-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (HPLC)
• Grade: analytical standard, for food analysis
• Empirical Formula (Hill Notation): C21H25ClO4

DETAILS

Sigma Aldrich - 73124

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