Name: Phenolphthalein
SKU: 77-09-8

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Basic Information

Molecular Structure:
CAS No.:	77-09-8
Name:	Phenolphthalein
Article Data:	45

Formula:	C₂₀H₁₄O₄
Molecular Weight:	318.329
Synonyms:	Phenolphthalein(8Cl);3,3-Bis(4-hydroxyphenyl)-1(3H)-isobenzofuranone;3,3-Bis(4-hydroxyphenyl)phthalide;3,3-Bis(p-hydroxyphenyl)phthalide;Euchessina;Koprol;Laxogen;Lilo;NSC 10464;NSC 215214;Phthalimetten;Phthalin;Purga;Purgen;Purgophen;Spulmako-lax;
EINECS:	201-004-7
Density:	1.385 g/cm³
Melting Point:	258-263 °C
Boiling Point:	557.8 °C at 760 mmHg
Flash Point:	206.5 °C
Solubility:	Water: <0.1 g/100 mL
Appearance:	White to light yellow crystal powder
Hazard Symbols:	Xn,T,F,Xi
Risk Codes:	40-22-10-36/38-23/25-11-36/37/38
Safety:	45-36/37-33-24-16-7-36-26
Transport Information:	UN 1993
PSA:	66.76000
LogP:	3.56010

Synthetic route

: 85-44-9
phthalic anhydride

: 108-95-2
phenol

: 77-09-8
phenolphthalein

Conditions

Conditions	Yield
With methanesulfonic acid at 90℃; for 5h;	94%
With Noccaea caerulescens extract at 80℃; for 0.25h;	90%
With mixed metal catalyst derived from Thlaspi at 80℃; for 0.0833333h; Friedel-Crafts Acylation;	90%

: 85-44-9
phthalic anhydride

: 108-95-2
phenol

A: 77-09-8
phenolphthalein

B: 596-24-7
spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one

Conditions

Conditions	Yield
With sulfuric acid at 115 - 120℃;

...Expand

: 509-77-3
3,3-bis(4-aminophenyl)isobenzofuran-1-(3H)-one

: 77-09-8
phenolphthalein

Conditions

Conditions	Yield
With potassium nitrite saure Loesung;

: 88-99-3
benzene-1,2-dicarboxylic acid

: 108-95-2
phenol

: 77-09-8
phenolphthalein

Conditions

Conditions	Yield
With tin(IV) chloride
With sulfuric acid

: 85-57-4
2-(4-hydroxy-benzoyl)-benzoic acid

: 108-95-2
phenol

: 77-09-8
phenolphthalein

Conditions

Conditions	Yield
at 180℃;

: 84755-69-1
phenolphthaleine glucuronide

: 77-09-8
phenolphthalein

Conditions

Conditions	Yield
With water at 37℃; for 0.75h; β-glucuronidase; addition of Mn2+, V5+, Ni2+, Co2+, Cu+, Ca2+, Cd2+, or Zn2+; influence of regucalcin; effect of dithiothreitol or dipicolinate;

: 1-(1-cyclohexenyl)-methyl-2-aminomethyl-pyrrolidine

: 5-methylsulphamoyl-2-methyl-2,3-dihydrobenzofuran-7-carbonyl chloride

: 77-09-8
phenolphthalein

Conditions

Conditions	Yield
With ammonia In chloroform

: 62625-15-4
phenolphthalein dibutyrate

: 77-09-8
phenolphthalein

Conditions

Conditions	Yield
With recombinant Arthrobacter globiformis carboxylesterase; water at 45℃; Enzymatic reaction;

: 83-44-3
Deoxycholic acid

: β-cyclodextrin phenolphthalein complex (1:1)

A: 37777-96-1
C24H40O4*C42H70O35

B: 77-09-8
phenolphthalein

Conditions

Conditions	Yield
at 25℃; pH=10.5; carbonate buffer;

...Expand

: 128-13-2
ursodeoxycholic acid

: β-cyclodextrin phenolphthalein complex (1:1)

A: 137078-96-7
C24H40O4*C42H70O35

B: 77-09-8
phenolphthalein

Conditions

Conditions	Yield
at 25℃; pH=10.5; carbonate buffer;

...Expand

Raw Materials

509-77-3

85-44-9

62625-15-4

85-57-4

108-95-2

88-99-3

Downstream Products

462-47-5

605-32-3

129-43-1

Total:152 Page 1 of 4 1 2 3 4 Next>>

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Consensus Reports

NTP 10th Report on Carcinogens. Reported in EPA TSCA Inventory.

Specification

The Phenolphthalein with CAS registry number of 77-09-8 is also known as 3,3-Bis(p-hydroxyphenyl)phthalide. The IUPAC name is 3,3-Bis(4-hydroxyphenyl)-2-benzofuran-1-one. It belongs to product categories of Furan&Benzofuran; Analytical Chemistry; Indicator (pH); pH Indicators; Chemistry; Indicator Solutions; Indicators; Titration; Indicator SolutionsStains and Dyes; P; Stains&Dyes, A to. Its EINECS registry number is 201-004-7. In addition, the formula is C₂₀H₁₄O₄ and the molecular weight is 318.32. This chemical is a white to light yellow crystal powder and should be stored in sealed containers.

Physical properties about Phenolphthalein are: (1)ACD/LogP: 2.63; (2)ACD/LogD (pH 5.5): 2.63; (3)ACD/LogD (pH 7.4): 2.62; (4)ACD/BCF (pH 5.5): 58.76; (5)ACD/BCF (pH 7.4): 57.9; (6)ACD/KOC (pH 5.5): 642.52; (7)ACD/KOC (pH 7.4): 633.18; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.693; (12)Molar Refractivity: 88.1 cm³; (13)Molar Volume: 229.7 cm³; (14)Surface Tension: 65 dyne/cm; (15)Density: 1.385 g/cm³; (16)Flash Point: 206.5 °C; (17)Enthalpy of Vaporization: 87.1 kJ/mol; (18)Boiling Point: 557.8 °C at 760 mmHg; (19)Vapour Pressure: 4.76E-13 mmHg at 25 °C.

Preparation of Phenolphthalein: it is prepared by condensation of phthalic anhydride with two equivalents of phenol under acidic conditions.

Phenolphthalein is prepared by condensation of phthalic anhydride with two equivalents of phenol under acidic conditions.

Uses of Phenolphthalein: it is used to produce 2-(4,4'-dihydroxy-benzhydryl)-benzoic acid. The reaction occurs with reagent zinc, sodium hydroxide and solvent H₂O with other condition of heating for 96 hours. The yield is about 99%. Besides, it is used to perform a presumptive blood test known as the Kastle-Meyer test. It also is used as an acid or base indicator and used in toys.

Phenolphthalein is used to produce 2-(4,4'-dihydroxy-benzhydryl)-benzoic acid.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. It is toxic by inhalation and if swallowed. However, there is limited evidence of a carcinogenic effect. What's more, it is highly flammable. During using it, wear suitable protective clothing and gloves. Avoid contact with skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell seek medical advice immediately and take precautionary measures against static discharges. After using it, keep container tightly closed away from sources of ignition.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
2. InChI: InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
3. InChIKey: KJFMBFZCATUALV-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
man	TDLo	oral	29mg/kg (29mg/kg)	GASTROINTESTINAL: GASTRITIS GASTROINTESTINAL: NAUSEA OR VOMITING KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION	Postgraduate Medical Journal. Vol. 60, Pg. 491, 1984.
rat	LD	oral	> 1gm/kg (1000mg/kg)		National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 25, 1953.
rat	LDLo	intraperitoneal	500mg/kg (500mg/kg)		National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 30, 1953.

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Consensus Reports

Specification