4-{4-[4-hydroxy(3,5-2H2)phenyl](2,5-2H2)hexa-2,4-dien-3-yl}(2,6-2H2)phenol

• ChemBase ID: 136532
• Molecular Formular: C18H18O2
• Molecular Mass: 266.33432
• Monoisotopic Mass: 266.13067982
• SMILES: c1c(ccc(c1)/C(=C/C)/C(=C/C)/c1ccc(cc1)O)O
• Canonical SMILES: C/C=C(\C(=C\C)\c1ccc(cc1)O)/c1ccc(cc1)O
• InChI: InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3
• InChIKey: NFDFQCUYFHCNBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-hydroxy(3,5-^2H₂)phenyl](2,5-^2H₂)hexa-2,4-dien-3-yl}(2,6-^2H₂)phenol
• IUPAC Traditional name: 4-{4-[4-hydroxy(3,5-^2H₂)phenyl](2,5-^2H₂)hexa-2,4-dien-3-yl}(2,6-^2H₂)phenol
• Synonyms: 3,4-Bis(hydroxyphenyl)-2,4-hexadiene-d4; Dienestrol-3′,3",5′,5"-d4

Database IDs

• CAS Number: 1313738-05-4
• MDL Number: MFCD19687007
• PubChem SID: 162230802
• PubChem CID: 71309895

CALCULATED PROPERTIES

• Acid pKa: 9.09934
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.8318524
• LogD (pH = 7.4): 4.8233767
• Log P: 4.831961
• Molar Refractivity: 84.3572 cm^3
• Polarizability: 31.915104 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-62
• Safety Statements: 53-36/37-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H350-H361
• GHS Precautionary statements: P201-P281-P308 + P313

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 270.24 by atom % calculation
• Empirical Formula (Hill Notation): C18D4H14O2

DETAILS

Sigma Aldrich - 741752

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.