3,3-bis(4-hydroxynaphthalen-1-yl)-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 104398
• Molecular Formular: C28H18O4
• Molecular Mass: 418.44012
• Monoisotopic Mass: 418.12050906
• SMILES: Oc1c2ccccc2c(cc1)C1(OC(=O)c2c1cccc2)c1c2ccccc2c(O)cc1
• Canonical SMILES: O=C1OC(c2c1cccc2)(c1ccc(c2c1cccc2)O)c1ccc(c2c1cccc2)O
• InChI: InChI=1S/C28H18O4/c29-25-15-13-23(17-7-1-3-9-19(17)25)28(22-12-6-5-11-21(22)27(31)32-28)24-14-16-26(30)20-10-4-2-8-18(20)24/h1-16,29-30H
• InChIKey: HQHBAGKIEAOSNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(4-hydroxynaphthalen-1-yl)-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: naphtholphthalein
• Synonyms: α-Naphtholphthalein; 1-Naphtholphthalein; alpha-naphtholphthalein; naphtholphthalein blue; Naphtholphthalein; α-NAPHTHOLPHTHALEIN; alpha-Naphtholphthalein; α-萘酚酞

Database IDs

• CAS Number: 596-01-0
• EC Number: 209-875-5
• MDL Number: MFCD00036202
• Beilstein Number: 97816
• Merck Index: 146389
• PubChem SID: 162091625; 24897859; 24860070
• PubChem CID: 68993
• Wikipedia Title: Naphtholphthalein

CALCULATED PROPERTIES

• Acid pKa: 8.74691
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.3320107
• LogD (pH = 7.4): 6.3130555
• Log P: 6.332255
• Molar Refractivity: 123.9377 cm^3
• Polarizability: 49.502872 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Colorless-redish to blue-green solid; Powder
• Melting Point: 238-240 °C(lit.); 238-240°C; 254°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Irritant (Xi)
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: indicator; practical grade
• Suitability: complies for sensitivity
• pH Range: 7.3 - 8.7, colorless-reddish to blue-green
• Visual Transition Interval: 7.1 - 8.3 (corresponds)
• Empirical Formula (Hill Notation): C28H18O4

DETAILS

MP Biomedicals - 02155787

Indicator: pH 7.3 (colorless-reddish)-pH 8.7 (blue-green).

MP Biomedicals - 05216259

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N8257

包装
1, 5, 10 g in poly bottle

Sigma Aldrich - 33424

General description
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