Basic information
- CAS
938-94-3- Standard SMILES
Cc1ccc(C(C)C(=O)O)cc1- InChIKey
KDYOFXPLHVSIHS-UHFFFAOYSA-N- Molecular formula
- C10H12O2
- Average molar mass
- 164.2 g/mol
- Monoisotopic mass
- 164.08372962
Names & identifiers
- Preferred name
- 2-(4-Tolyl)propanoic acid
- IUPAC
- 2-(4-methylphenyl)propanoic acid
- English name
- 2-(4-Methylphenyl)propanoic acid
- Molecular formula
- C10H12O2
- Molecular weight
- 164.2
Names & synonyms
938-94-32-(p-Tolyl)propanoic acid2-(4-methylphenyl)propionic acid2-(4-Tolyl)propanoic acidalpha,4-Dimethylbenzeneacetic acid1635C8OCXWBenzeneacetic acid, alpha,4-dimethyl-RefChem:844992-(4-Methylphenyl)propanoic acid2-(P-TOLYL)PROPIONIC ACIDIbuprofen EP Impurity Dp-Methylhydratropic Acid
Show more names
2-p-Tolylpropanoic acidIbuprofen-32-(4-MethyL5932B+5242:5246IBUPROFEN IMP D2-(4-Methylphenyl)prIBUPROFEN IMPURITY D
MFCD01111378CHEMBL1902752-(4'-Methylphenyl)propionic acidPropanoic acid, 2-(4-methylphenyl)(2RS)-2-(4-Methylphenyl)propanoic Acid(+/-)-2-(P-METHYLPHENYL)PROPIONIC ACID2-(p-Methylphenyl)propionic Acid2-p-Tolylpropionic Acid
Database identifiers
- CAS
938-94-3- PubChem CID
- 150866
- DTXSID
DTXSID50917912- ChEMBL
CHEMBL190275- UNII
- 1635C8OCXW
- EC Number
- 627-324-0
- Nikkaji
- J546.092A
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 157
Experimental & physicochemical properties
Kovats Retention Index1386；1386
Physicochemical properties
- Melting point
- 37 · 37-42 °C(lit.)
- Boiling point
- 231.67 °C · 231.67°C (rough estimate)
- Density
- 1.0041 · 1.0041 (rough estimate)
- refractive index
- 1.518 · 1.518-1.52
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.44 · 4.44±0.10(Predicted)
- color
- White to Off-White
- BRN
- 2251315 · 2251315
- InChI
- InChI=1S/C10H12O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)
- InChIKey
- KDYOFXPLHVSIHS-UHFFFAOYSA-N
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)；Eye Irrit. 2A (97.6%)；STOT SE 3 (95.2%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
Chemistry & industry
Applications
Uses2-(p-Tolyl)propionic acid (Ibuprofen EP Impurity D) is an impurity of Ibuprofen (I140000). Ibuprofen impurity D.
Uses2-(p-Tolyl)propionic acid is an impurity of Ibuprofen (I140000). Ibuprofen impurity D.
General Descriptionα,4-Dimethylphenylacetic acid is also referred to as 2-(4-methylphenyl)propanoic acid. It is an alkaline decomposition product of azalomycin-B, a macrolide antibiotic produced by Streptomyces hygroscopicus var. azalomyceticus. The reaction of pinonic acid with bromine in water affords 2-(4-methylphenyl)propanoic acid.
Upstream & downstream products
Upstream raw materials
Related reactions
10 records
Compound notes
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