Basic information
- CAS
60057-62-7- Standard SMILES
CC(C)Cc1ccc(C(C)(O)C(=O)O)cc1- InChIKey
APEODKDQAWQDLW-UHFFFAOYSA-N- Molecular formula
- C13H18O3
- Average molar mass
- 222.28 g/mol
- Monoisotopic mass
- 222.12559443
Names & identifiers
- Preferred name
- 2-(4-Isobutylphenyl)-2-hydroxypropionic acid
- IUPAC
- 2-hydroxy-2-[4-(2-methylpropyl)phenyl]propanoic acid
- English name
- rac a-Hydroxy Ibuprofen
- Molecular formula
- C13H18O3
- Molecular weight
- 222.28
Names & synonyms
60057-62-7rac alpha-Hydroxy Ibuprofen2-(4-Isobutylphenyl)-2-hydroxypropionic Acid2-(p-Isobutylphenyl)lactic Acid2-Hydroxy-2-(4-isobutylphenyl)propionic Acid72Z1R0AQ222-(p-Isobutylphenyl)-2-hydroxypropionic acid(2RS)-2-Hydroxy-2-(4-(2-methylpropyl)phenyl)propanoic acidBenzeneacetic acid, alpha-hydroxy-alpha-methyl-4-(2-methylpropyl)-(2RS)-2-Hydroxy-2-[4-(2-methylpropyl)phenyl]propanoic AcidRefChem:1061261Ibuprofen EP Impurity M
Show more names
Ibuprofen-9IBuprofen Impurity 13rac α-Hydroxy Ibuprofenrac a-Hydroxy IbuprofenLansoprazole Impurity 78(2RS)-2-Hydroxy-2-[4-(2-methylpropyIbuprofen EP Impurity M：Ibuprofen Impurity M
2-hydroxy-2-[4-(2-methylpropyl)phenyl]propanoic AcidIbuprofen Impurity M2-hydroxy-2-(4-isobutylphenyl)propanoic acidrac ?-Hydroxy Ibuprofen(+/-)-2-Hydroxy-2-(4-(2-methylpropyl)phenyl)propanoic acidrac |A-Hydroxy IbuprofenIbuprofen impurity M [EP]UNII-72Z1R0AQ22
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 242
Experimental & physicochemical properties
LogP2.75
Physicochemical properties
- Melting point
- 95 · 95-97°C
- Boiling point
- 367.9 · 367.9±27.0 °C(Predicted)
- Density
- 1.122 · 1.122±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 3.62 · 3.62±0.25(Predicted)
- form
- Solid
- color
- White to Off-White
- Major Application
- pharmaceutical
- FDA UNII
- 72 Z1R0AQ22 · 72Z1R0AQ22
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (50%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P271-P301+P312-P305+P351+P338
Chemistry & industry
Applications
UsesA potential precursor of Ibuprofen and Naproxen. Antiinflammatory agent.
Upstream & downstream products
Downstream products
Suppliers81 total
天津始加生物医药科技有限公司15022261580 · [email protected]
上海策嵘生物科技有限公司[email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
Related reactions
1 records
Compound notes
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