Basic information
- CAS
603-79-2- Standard SMILES
Cc1cccc(C(=O)O)c1C- InChIKey
RIZUCYSQUWMQLX-UHFFFAOYSA-N- Molecular formula
- C9H10O2
- Average molar mass
- 150.17 g/mol
- Monoisotopic mass
- 150.06807956
Overview
2,3-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 3. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,3-dimethylbenzoate.
Names & identifiers
- Preferred name
- 2,3-Dimethylbenzoic acid
- IUPAC
- 2,3-dimethylbenzoic acid
- English name
- 2,3-Dimethylbenzoic acid
- Molecular formula
- C9H10O2
- Molecular weight
- 150.17
Names & synonyms
2,3-DIMETHYLBENZOIC ACID603-79-2Hemellitic acidBenzoic acid, 2,3-dimethyl-7IRP8CA267NSC-407533CHEBI:64823DTXSID50209061RefChem:81851DTXCID70131552210-058-0MFCD00002479
Show more names
hemelliticacidRARECHEM AL BO 0357vic.-o-xylylic acid2,3-dimethylbenzoate2,3-dimethyl-benzoicaciO-XYLENE-3-CARBOXYLIC ACIDBenzoicacid, 2,3-dimethyl-2,3-DimethylbenzoicAcid>
2,3-DiMethyl-Benzoic AcidDexmedetomidine Impurity 162,3-dimethylbenzenecarboxylic acid2,3-DimethylbenzoicacidEINECS 210-058-0Medetomidine Impurity 122,3-dimethyl benzoic acidNSC 407533
Database identifiers
- CAS
603-79-2- PubChem CID
- 11782
- DTXSID
DTXSID50209061- ChEBI
CHEBI:64823- UNII
- 7IRP8CA267
- EC Number
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 154
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 144 · 144-146 °C (lit.)
- Boiling point
- 271.51 °C · 271.51°C (estimate)
- Density
- 1.0937 · 1.0937 (estimate)
- refractive index
- 1.5188 · 1.5188 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 3.771 · pKa: 3.771(25°C)
- color
- White to Almost white
- BRN
- 971590 · 971590
- InChI
- InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)
- InChIKey
- RIZUCYSQUWMQLX-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(C)=C1C
- CAS DataBase Reference
Safety & regulation
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)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- DG8734000
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-36/37/39-22
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2,3-Dimethylbenzoic Acid is used as a reagent in the synthesis of pyridyl benzamides as inhibitors for the kinetoplastid Trypanosoma brucei. 2,3-Dimethylbenzoic Acid is also used as a reagent in the synthesis of 2,3-Dihydro-1H-isoindole-4-carboxylic Acid (D450070) which is a reagent used in the synthesis of aminoalkylbenzoic acid derivatives for the treatment of faintness attacks, hypokinesia, cranial disorders, neurodegenerative disorders, depression, anxiety, neuropathic pain, neuropathological disorders and sleep disorders.
General Description2,3-Dimethylbenzoic acid shows high binding affinity with antenna-specific odorant-binding protein of the alfalfa plant bug, Adelphocoris lineolatus.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
87 records
Compound notes
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