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Substance Name: o-Cresolphthalein
RN: 596-27-0
UNII: XOU2D9049G
InChIKey: CPBJMKMKNCRKQB-UHFFFAOYSA-N

Molecular Formula

  • C22-H18-O4

Molecular Weight

  • 346.38
 
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Names and Synonyms

Name of Substance

  • Cresolphthalein
  • o-Cresolphthalein

Synonyms

  • 3',3''-Dimethylphenolphthalein
  • 5-18-04-00193 (Beilstein Handbook Reference)
  • BRN 0310554
  • EINECS 209-881-8
  • o-Cresolphthalein
  • UNII-XOU2D9049G

Systematic Names

  • 1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-3-methylphenyl)-
  • 3,3-Bis(4-hydroxy-m-tolyl)phthalide
  • Phenolphthalein, 3',3''-dimethyl-

Registry Numbers

CAS Registry Number

  • 596-27-0

FDA UNII

  • XOU2D9049G

Other Registry Number

  • 80045-63-2

System Generated Number

  • 0000596270

Structure Descriptors

InChI

1S/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H3

InChIKey

CPBJMKMKNCRKQB-UHFFFAOYSA-N

Smiles

O=C1OC(c2ccccc12)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 320mg/kg (320mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02167,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 223 deg C   EXP
log P (octanol-water) 4.150 (none)   EST
Atmospheric OH Rate Constant 1.02E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.