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

• ChemBase ID: 156860
• Molecular Formular: C19H22Cl2O4
• Molecular Mass: 385.28158
• Monoisotopic Mass: 384.08951454
• SMILES: c1cc(ccc1Cc1ccc(cc1)OCC(CCl)O)OCC(CCl)O
• Canonical SMILES: ClCC(COc1ccc(cc1)Cc1ccc(cc1)OCC(CCl)O)O
• InChI: InChI=1S/C19H22Cl2O4/c20-10-16(22)12-24-18-5-1-14(2-6-18)9-15-3-7-19(8-4-15)25-13-17(23)11-21/h1-8,16-17,22-23H,9-13H2
• InChIKey: VQXSOBIULOLCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(4-{[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-chloro-3-(4-{[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl}phenoxy)propan-2-ol
• Synonyms: Bis[4-(3-chloro-2-hydroxypropoxy)phenyl]methane; Bisphenol F bis(3-chloro-2-hydroxypropyl) ether; 二[4-(3-氯-2-羟基丙氧基)苯基]甲烷; 双酚 F 二(3-氯-2-羟丙基)醚

Database IDs

• MDL Number: MFCD01862949
• PubChem SID: 162250997; 24849126
• PubChem CID: 4330771

CALCULATED PROPERTIES

• Acid pKa: 13.279328
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.818007
• LogD (pH = 7.4): 3.8180065
• Log P: 3.8180072
• Molar Refractivity: 99.3332 cm^3
• Polarizability: 39.00112 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥90% (mixture of isomers, HPLC)
• Grade: qualitative standard
• Empirical Formula (Hill Notation): C19H22Cl2O4

DETAILS

Sigma Aldrich - 15139

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