5-[(1,1,2,2-2H4)nonadecyl]benzene-1,3-diol

• ChemBase ID: 157526
• Molecular Formular: C25H44O2
• Molecular Mass: 376.61566
• Monoisotopic Mass: 376.33413065
• SMILES: C(CCCCCCCCCCCCCCCCC)Cc1cc(cc(c1)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCc1cc(O)cc(c1)O
• InChI: InChI=1S/C25H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h20-22,26-27H,2-19H2,1H3
• InChIKey: PUNOCEUUYUXUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1,1,2,2-^2H₄)nonadecyl]benzene-1,3-diol
• IUPAC Traditional name: 5-[(1,1,2,2-^2H₄)nonadecyl]benzene-1,3-diol
• Synonyms: 1,3-Dihydroxy-5-(nonadecyl-1,1,2,2-d4)benzene; 5-(Nonadecyl-1,1,2,2-d4)-1,3-benzenediol; 5-(Nonadecyl-1,1,2,2-d4)resorcinol; 1,3-二羟基-5-(十九烷基-1,1,2,2-d4)苯; 5-(十九基-1,1,2,2-d4)-1,3-苯二酚; 5-(十九烷基-1,1,2,2-d4)间苯二酚

Database IDs

• CAS Number: 1108148-95-3
• MDL Number: MFCD16660788
• PubChem SID: 162251663
• PubChem CID: 71312534

CALCULATED PROPERTIES

• Acid pKa: 9.359033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 9.881713
• LogD (pH = 7.4): 9.877052
• Log P: 9.881773
• Molar Refractivity: 117.879 cm^3
• Polarizability: 46.58097 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C25D4H40O2