Basic information
- CAS
50-85-1- Standard SMILES
Cc1ccc(C(=O)O)c(O)c1- InChIKey
NJESAXZANHETJV-UHFFFAOYSA-N- Molecular formula
- C8H8O3
- Average molar mass
- 152.15 g/mol
- Monoisotopic mass
- 152.04734412
Overview
4-methylsalicylic acid is a monohydroxybenzoic acid consisting of salicylic acid having a methyl group at the 4-position. It is functionally related to a salicylic acid.
Names & identifiers
- Preferred name
- 2-Hydroxy-p-toluic acid
- IUPAC
- 2-hydroxy-4-methylbenzoic acid
- English name
- 4-Methylsalicylic acid
- Molecular formula
- C8H8O3
- Molecular weight
- 152.15
Names & synonyms
2-Hydroxy-p-toluic acidRefChem:999434-METHYLSALICYLIC ACID50-85-12-Hydroxy-4-methylbenzoic acidm-Cresotic acid2,4-Cresotic acidm-Cresotinic acidm-Homosalicylic acid4-Methyl-2-hydroxybenzoic acidgamma-Cresotic acidBenzoic acid, 2-hydroxy-4-methyl-
Show more names
2-Hydroxy-4-Me2,4-cresoticacid4-Methylsalicylicgamma-cresoticacid
4-methyl salicylic acid4-MethylsalicylateMFCD00002454NSC 16634.gamma.-Cresotic acid4-Methylsalicyclic acid2-Hydroxy-4-methyl-benzoic acidNSC16634
Database identifiers
- CAS
50-85-1- PubChem CID
- 5788
- DTXSID
DTXSID30198166- ChEMBL
CHEMBL1650625- ChEBI
CHEBI:20450- UNII
- 4H0106V3D3
- EC Number
- 200-068-3
- Nikkaji
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 155
Experimental & physicochemical properties
LogP2.8
Physicochemical properties
- Melting point
- 173 · 173-177 °C (lit.)
- Boiling point
- 234.6 °C · 234.6°C (rough estimate)
- Density
- 1.2143 · 1.2143 (rough estimate)
- refractive index
- 1.4945 · 1.4945 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Slightly, Sonicated), DMSO (Slightly), Methanol (Slightly)
- form
- Powder
- pka
- 1 · pK1:3.17 (25°C)
- color
- White to grayish-beige
- Water Solubility
- 10 g/L · Soluble in water 10 g/L @ 20℃.
- Merck
- 14 · 14,2580
- BRN
- 2208140 · 2208140
- InChI
- 1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (98.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 2-hydroxy-4-methyl-
Status: No longer Valid Update: 15-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20528
Hazard Classes and CategoriesAcute Tox. 4 (98.1%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- GP3920100
- hs_code
- 29182900
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
Chemistry & industry
Applications
UsesIn manufacture of dyes.
Uses4-Methylsalicylic acid is similar to salicylic acid. Used in manufacturing of dyes.
Uses4-Methylsalicylic acid was used to inhibit the medium chain acyl- CoA synthetase.
General DescriptionThe heteroleptic tris-cyclometalated iridium(III) complex with 4-methylsalicylic acid (Msal) was synthesized and characterized.
Upstream & downstream products
Downstream products
Suppliers100 total
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Related reactions
67 records
Compound notes
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