Basic information
- CAS
596-27-0- Standard SMILES
Cc1cc(C2(c3ccc(O)c(C)c3)OC(=O)c3ccccc32)ccc1O- InChIKey
CPBJMKMKNCRKQB-UHFFFAOYSA-N- Molecular formula
- C22H18O4
- Average molar mass
- 346.4 g/mol
- Monoisotopic mass
- 346.12050905
Overview
structure
Names & identifiers
- Preferred name
- Cresolphthalein
- IUPAC
- 3,3-bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1-one
- English name
- o-Cresolphthalein
- Molecular formula
- C22H18O4
- Molecular weight
- 346.38
Names & synonyms
o-Cresolphthalein596-27-0Cresolphthalein1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-3-methylphenyl)-3,3'-DimethylphenolphthaleinXOU2D9049GDTXSID9060491RefChem:855231DTXCID2042644209-881-83,3-Bis(4-hydroxy-3-methylphenyl)isobenzofuran-1(3H)-one3',3''-Dimethylphenolphthalein
Show more names
o-CRESOLPHTHLALEINDi-o-Cresolphthalideo-methylphenolphthaleino-Cresolphaleino-Cresolphthaleio-cresolphtaleineO-Cresolphtnaleino-cresolphehalein
3,3-bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1-onePhenolphthalein, 3',3''-dimethyl-3,3-Bis(4-hydroxy-3-methylphenyl)-1(3H)-isobenzofuranoneMFCD00005912CRESOLPHTHALEIN, O-3,3-bis(4-hydroxy-3-methyl-phenyl)isobenzofuran-1-oneAO/8543,3-bis(4-hydroxy-3-methylphenyl)-3-hydroisobenzofuran-1-one
Database identifiers
- CAS
596-27-0
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 506
Experimental & physicochemical properties
Chemical ClassesDyes -> Indicator Dyes
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionSolid; [Merck Index] Off-white powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 223 · 223-225 °C
- Boiling point
- 401.12 °C · 401.12°C (rough estimate)
- Density
- 1.1425 · 1.1425 (rough estimate)
- refractive index
- 1.44 · 1.4400 (estimate)
- storage temp.
- room temp
- solubility
- Solubility Slightly soluble in water; soluble in ethanol
- form
- powder
- pka
- 9.4 · 9.40(at 25℃)
- color
- Clear colorless
- PH Range
- 8.2 · 8.2 (colorless) - 9.8 (violet/red)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 95% (19 of 20) of all reports.
Not Classified
Aggregated GHS information provided per 20 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-3-methylphenyl)-
1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-3-methylphenyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-3-methylphenyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-3-methylphenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryIntravenous LD50 (mouse) = 320 mg/kg; [RTECS] May cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SM8390000
- ridadr
- 1170
- hs_code
- 3822.19.0080
- risk_code
- 40-36/37/38-20/21/22
Chemistry & industry
Uses & manufacturing
UsesUsed as an indicator and analytical reagent; [Merck Index]
U.S. Production2023: 50,000 - <250,000 lb
Consumer UsesPigment
General Manufacturing Information1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-3-methylphenyl)-: ACTIVE
Applications
UsesO-Cresolphthalein has been used as a component in calcifying media for calcification assay. It is also used as an indicator (pH range, 8.2 colorless, 9.8 red) and analytical reagent.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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