2,3,5-Trimethylbenzoic acid
Basic information
- CAS
2437-66-3- Standard SMILES
Cc1cc(C)c(C)c(C(=O)O)c1- InChIKey
WJPISYUIIFJNPA-UHFFFAOYSA-N- Molecular formula
- C10H12O2
- Average molar mass
- 164.2 g/mol
- Monoisotopic mass
- 164.08372962
Names & identifiers
- Preferred name
- 2,3,5-Trimethylbenzoic acid
- IUPAC
- 2,3,5-trimethylbenzoic acid
- English name
- α-isodurylic acid
- Molecular formula
- C10H12O2
- Molecular weight
- 164.2
Names & synonyms
2,3,5-Trimethylbenzoic acid2437-66-3DTXSID00947229RefChem:441841DTXCID001375494994-110-4gamma-Isodurylic AcidBenzoic acid,2,3,5-trimethyl-Benzoic acid, 2,3,5-trimethyl-I(3)-Isodurylic Acid2,3,5-Trimethyl-benzoic acidSCHEMBL1259080
Show more names
α-isodurylic acid
SCHEMBL1259082CAA43766MFCD20638208AKOS022126829EN300-135724Z1262510849
Database identifiers
- CAS
2437-66-3- PubChem CID
- 75534
- DTXSID
DTXSID00947229- EC Number
- 994-110-4
- Nikkaji
- J12.877E
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 177
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 105.65 °C · 105.65°C (estimate)
- Boiling point
- 288.61 °C · 288.61°C (estimate)
- Density
- 1.067 · 1.0670 (estimate)
- refractive index
- 1.5198 · 1.5198 (estimate)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Solid
- pka
- 4.06 · 4.06±0.25(Predicted)
- color
- White to Off-White
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Usesγ-Isodurylic Acid is an intermediate in the synthesis of Ketoprofen (K200800) related compounds.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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