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EC number: 241-240-8 | CAS number: 17199-29-0
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- REPORTING FORMAT FOR THE ANALOGUE APPROACH
1. HYPOTHESIS FOR THE ANALOGUE APPROACH
Enantiomers do not differ in their physical properties except for their optical activity. Their chemical properties are also identical except for their ability to react in stereoselective reactions.
Therefore, it is scientifically justified to use the data from L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2) as a source substance to describe the target substance D-2-hydroxy-2-phenylacetic acid (CAS 17199-29-0)
2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
CORRESPONDING STANDARD INFORMATION REQUIRED
SOURCE
L-2-hydroxy-2-phenylacetic acid; CAS 611-71-2
Analytical purity: > 99.5 % L-2-hydroxy-2-phenylacetic acid
Information on the physicochemical properties
State of matter: solid
Melting point: 133.5 °C
Boiling point: 249.17 °C at 1013.25 hPa
Density: 1.341 g/cm3
Vapour pressure: 0.00000038 hPa at 20°C
0.00000097 hPa at 25 °C
0.0000698 hPa at 50°C
Water solubility (g/L) at 20˚C: 8.64 parts per 100 parts of solvent at 20 °C
Partition coefficient n-octanol/water: 0.57 at 25 °C
Dissociation constant: 3.1 @ 25 °C
Molecular weight: 152.1473 g/mole
TARGET
D-2-hydroxy-2-phenylacetic acid; CAS 17199-29-0
Information on the physicochemical properties
State of matter: solid
Melting point: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Boiling point: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Density: 1.3
Vapour pressure: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Water solubility (g/L) at 20˚C: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Partition coefficient: 0.57 at 25 °C
Dissociation constant: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Molecular weight: 152.1473 g/mole
Cross-reference
- Reason / purpose for cross-reference:
- read-across source
Reference
- Endpoint:
- dissociation constant
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- REPORTING FORMAT FOR THE ANALOGUE APPROACH
1. HYPOTHESIS FOR THE ANALOGUE APPROACH
Enantiomers do not differ in their physical properties except for their optical activity. Their chemical properties are also identical except for their ability to react in stereoselective reactions.
Therefore, it is scientifically justified to use the data from L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2) as a source substance to describe the target substance D-2-hydroxy-2-phenylacetic acid (CAS 17199-29-0)
2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
CORRESPONDING STANDARD INFORMATION REQUIRED
SOURCE
L-2-hydroxy-2-phenylacetic acid; CAS 611-71-2
Analytical purity: > 99.5 % L-2-hydroxy-2-phenylacetic acid
Information on the physicochemical properties
State of matter: solid
Melting point: 133.5 °C
Boiling point: 249.17 °C at 1013.25 hPa
Density: 1.341 g/cm3
Vapour pressure: 0.00000038 hPa at 20°C
0.00000097 hPa at 25 °C
0.0000698 hPa at 50°C
Water solubility (g/L) at 20˚C: 8.64 parts per 100 parts of solvent at 20 °C
Partition coefficient n-octanol/water: 0.57 at 25 °C
Dissociation constant: 3.1 @ 25 °C
Molecular weight: 152.1473 g/mole
TARGET
D-2-hydroxy-2-phenylacetic acid; CAS 17199-29-0
Information on the physicochemical properties
State of matter: solid
Melting point: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Boiling point: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Density: 1.3
Vapour pressure: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Water solubility (g/L) at 20˚C: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Partition coefficient: 0.57 at 25 °C
Dissociation constant: read across to L-2-hydroxy-2-phenylacetic acid (CAS 611-71-2)
Molecular weight: 152.1473 g/mole
- Reason / purpose for cross-reference:
- read-across source
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Data from handbook or collection of data no data about the method was available.
- GLP compliance:
- not specified
- Dissociating properties:
- yes
- pKa:
- 3.4
- Remarks on result:
- other: a1/apparent
Value from peer reviewed Database. No data available for temperature.
Data source
Reference
- Reference Type:
- review article or handbook
- Title:
- RSC Advances
- Author:
- Cardellini, Fabio; Tiecco, Matteo; Germani, Raimondo; Cardinali, Gianluigi; Corte, Laura; Roscini, Luca; Spreti, Nicoletta
- Year:
- 2 014
- Bibliographic source:
- 2014 , vol. 4, # 99 p. 55990 - 56002 Title/Abstract, cited in REAXYS, Registry No. 2691094, query date 2022-04-12
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Data from handbook or collection of data no data about the method was available.
- GLP compliance:
- not specified
Test material
- Reference substance name:
- L-2-hydroxy-2-phenylacetic acid
- EC Number:
- 210-276-6
- EC Name:
- L-2-hydroxy-2-phenylacetic acid
- Cas Number:
- 611-71-2
- Molecular formula:
- C8H8O3
- IUPAC Name:
- hydroxy(phenyl)acetic acid
- Test material form:
- solid
Constituent 1
Results and discussion
- Dissociating properties:
- yes
Dissociation constant
- pKa:
- 3.4
- Remarks on result:
- other: a1/apparent
Any other information on results incl. tables
Value from peer reviewed Database. No data available for temperature.
Applicant's summary and conclusion
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
