4-Methylmandelic acid
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Basic information
- CAS
18584-20-8- Standard SMILES
Cc1ccc(C(O)C(=O)O)cc1- InChIKey
SFGURAWGCAPHON-UHFFFAOYSA-N- Molecular formula
- C9H10O3
- Average molar mass
- 166.17 g/mol
Names & identifiers
- Preferred name
- 4-Methylmandelic acid
- IUPAC
- 2-hydroxy-2-(4-methylphenyl)acetic acid
- English name
- Hydroxy-p-tolyl-acetic acid
- Molecular formula
- C9H10O3
- Molecular weight
- 166.17
Names & synonyms
18584-20-84-Methylmandelic acid2S2B4H5RL9NSC-126594RefChem:10711752-hydroxy-2-(4-methylphenyl)acetic acid2-hydroxy-2-(p-tolyl)acetic acidhydroxy-p-tolyl-acetic acidp-methylmandelic acidMFCD00961860P-methyl mandelic acid4-Methylmaldelic acid
Show more names
Dextromethorphan Impurity 20p-Methylphenylhydroxyacetic acP-methylphenylhydroxyacetic acidBenzeneacetic acid, a-hydroxy-4-Methyl-Benzeneacetic acid, α-hydroxy-4-methyl-alpha-Hydroxy-4-methylphenyl-acetic acid
NSC126594NSC 126594alpha-Hydroxy-4-methylbenzeneacetic acidp-Methyl-mandelic acidBenzeneacetic acid, alpha-hydroxy-4-methyl-UNII-2S2B4H5RL9SCHEMBL2454054-Methylcarboxy-benzyl alcohol
Database identifiers
- CAS
18584-20-8- PubChem CID
- 98421
- UNII
- 2S2B4H5RL9
- Nikkaji
- J405.822D
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 159
Physicochemical properties
- Melting point
- 145 · 145-146 °C
- Boiling point
- 336.4 · 336.4±27.0 °C(Predicted)
- Density
- 1.264 · 1.264±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 3.55 · 3.55±0.10(Predicted)
- Appearance
- White to off-white Solid
- optical activity
- 0.133 ° · 0.133°(C=0.01g/ml ethanol)
- InChI
- InChI=1S/C9H10O3/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)
- InChIKey
- SFGURAWGCAPHON-UHFFFAOYSA-N
- SMILES
- C(C1C=CC(C)=CC=1)(O)C(=O)O
- LogP
- 1.38 · 1.380 (est)
- FDA UNII
- 2 S2B4H5RL9 · 2S2B4H5RL9
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2918199890
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi
- Hazard statements
- H302-H315-H318-H319-H335
- Precautionary statements
- P233-P234-P261-P302+P352-P304+P340-P305+P351+P338
Related reactions
1 records
Compound notes
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