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alpha-Naphtholphthalein

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  • Name alpha-Naphtholphthalein
  • EINECS209-875-5
  • CAS No. 596-01-0
  • Density1.404 g/cm3
  • PSA66.76000
  • LogP5.86650
  • SolubilitySoluble in ethanol. Insoluble in water.
  • Melting Point238-240 °C(lit.)
  • FormulaC28H18O4
  • Boiling Point705.599 °C at 760 mmHg
  • Molecular Weight418.449
  • Flash Point247.012 °C
  • Transport InformationN/A
  • Appearancepink to beige or brown fine crystalline powder
  • Safety26-36
  • Risk Codes36/37/38
  • Molecular Structure
    Molecular Structure of 596-01-0 (alpha-Naphtholphthalein)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi

alpha-Naphtholphthalein Specification

The alpha-Naphtholphthalein, with the CAS registry number 596-01-0, is also known as 3,3-Bis(4-hydroxy-1-naphthyl)phthalide. It belongs to the product categories of Industrial/Fine Chemicals; Pharmacetical; Analytical Chemistry; Indicator (pH); pH Indicators; N; Stains and Dyes; Stains & Dyes, A to; Indicators; pH Indicators-Solids; Titration. Its EINECS registry number is 209-875-5. This chemical's molecular formula is C28H18O4 and molecular weight is 418.44. What's more, both its IUPAC name and systematic name are the same which is called 3,3-Bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one. It can be used as a pH indicator.

Physical properties about alpha-Naphtholphthalein are: (1)ACD/LogP: 4.195; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.20; (4)ACD/LogD (pH 7.4): 4.18; (5)ACD/BCF (pH 5.5): 907.53; (6)ACD/BCF (pH 7.4): 876.07; (7)ACD/KOC (pH 5.5): 4558.06; (8)ACD/KOC (pH 7.4): 4400.09; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 66.76 Å2; (13)Index of Refraction: 1.77; (14) Molar Refractivity: 123.793 cm3; (15)Molar Volume: 297.955 cm3; (16)Polarizability: 49.075×10-24cm3; (17)Surface Tension: 70.109 dyne/cm; (18)Density: 1.404 g/cm3; (19)Flash Point: 247.012 °C; (20)Enthalpy of Vaporization: 106.914 kJ/mol; (21)Boiling Point: 705.559 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Preparation of alpha-Naphtholphthalein: this chemical can be prepared by 1-naphthol with phthalic anhydride. This reaction needs reagent concentrated sulfuric acid at temperature of 60 °C. The reaction time is 19 hours.

alpha-Naphtholphthalein can be prepared by 1-naphthol with phthalic anhydride.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. And it is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1OC(c2ccccc12)(c4c3ccccc3c(O)cc4)c6c5ccccc5c(O)cc6
(2) 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
(3) InChIKey: HQHBAGKIEAOSNM-UHFFFAOYSA-N

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