6-Methylsalicylic Acid

HCID 11279CAS 567-61-3

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Basic information

Standard SMILES: Cc1cccc(O)c1C(=O)O
InChIKey: HCJMNOSIAGSZBM-UHFFFAOYSA-N
Molecular formula: C8H8O3
Average molar mass: 152.15 g/mol
Monoisotopic mass: 152.04734412

Overview

6-methylsalicylic acid is a monohydroxybenzoic acid that is salicylic acid in which the hydrogen ortho to the carboxylic acid group is substituted by a methyl group. It has a role as a plant metabolite and a Penicillium metabolite. It is functionally related to a salicylic acid. It is a conjugate acid of a 6-methylsalicylate.

Names & identifiers

Preferred name: 6-Methylsalicylic Acid
IUPAC: 2-hydroxy-6-methylbenzoic acid
English name: 2-Hydroxy-6-methylbenzoic acid
Molecular formula: C8H8O3
Molecular weight: 152.15

Names & synonyms

2-HYDROXY-6-METHYLBENZOIC ACID567-61-36-Methylsalicylic acid2,6-Cresotic acid6-MSABenzoic acid, 2-hydroxy-6-methyl-Methylsalicylic acidNSC-403256CHEBI:17637DTXSID20205257L5352FE23YRefChem:105061

Show more names

2,6-cresoticacid6-methylsalicylicaciMethylsalicylic acid, 6--Hydroxy-6-methylbenzoic acid6-Hydroxy-2-methylbenzoic acid

DTXCID201277486-Hydroxy-o-toluic acidMFCD011942846-MS6-Methyl-2-hydroxybenzenecarboxylate2-Hydroxy-6-methylbenzoic acid #NSC403256CS-W002751

Database identifiers

CAS: 567-61-3
PubChem CID: 11279
DTXSID: DTXSID20205257
ChEMBL: CHEMBL510026
ChEBI: CHEBI:17637
UNII: L5352FE23Y
Nikkaji: J6.524B

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 155

Experimental & physicochemical properties

LipidsPolyketides [PK] -> Aromatic polyketides [PK13] -> Monocyclic aromatic polyketides [PK1301]

Physicochemical properties

Melting point: 141.5 · 141.5-142 °C
Boiling point: 300.4 · 300.4±30.0 °C(Predicted)
Density: 1.304 · 1.304±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: 5 mg/ml; · DMF: 5 mg/ml; DMF:PBS(pH 7.2)(1:1): 0.5 mg/ml; DMSO: 5 mg/ml
form: A crystalline solid
pka: 1 · pK1:3.32 (25°C)
color: Light yellow to brown
FDA UNII: 5352 FE23Y · L5352FE23Y
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2918290090 · 2918290090

Safety & regulation

Safety data

hs_code: 2918290090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses6-Methylsalicylic acid is the secondary metabolite that could be isolated from some fungi. 6-Methylsalicylic acid can be used as building blocks for synthesis of antibacterial and anti-inflammatory agents[1].

Upstream & downstream products

Upstream raw materials

Suppliers50 total

苏州道澜生物医药科技有限公司15952404857 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

苏州启航生物科技有限公司18151111370 · [email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

Additional notes · 1 item

DefinitionChEBI: 6-methylsalicylic acid is a monohydroxybenzoic acid that is salicylic acid in which the hydrogen ortho to the carboxylic acid group is substituted by a methyl group. It has a role as a Penicillium metabolite and a plant metabolite. It is functionally related to a salicylic acid. It is a conjugate acid of a 6-methylsalicylate.