CAS 23287-26-5 Benzoic acid, 2-hydroxy-3-methyl-, methyl ester (HCID 31835)

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Basic information

CAS: 23287-26-5
Standard SMILES: COC(=O)c1cccc(C)c1O
InChIKey: SUHLUMKZPUMAFP-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Names & identifiers

Preferred name: Benzoic acid, 2-hydroxy-3-methyl-, methyl ester
IUPAC: methyl 2-hydroxy-3-methylbenzoate
English name: Methyl 2-hydroxy-3-methylbenzoate
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

Methyl 2-hydroxy-3-methylbenzoateMETHYL 3-METHYLSALICYLATEMethyl o-cresotinateBenzoic acid, 2-hydroxy-3-methyl-, methyl esterEINECS 245-557-26N2H1LOP9KNSC 165638BRN 2413202UNII-6N2H1LOP9KNSC-165638DTXSID10668694-10-00-00602 (Beilstein Handbook Reference)

Show more names

levegalptMethyl o-cresotateRARECHEM AL BF 0711TIMTEC-BB SBB007735Methyl-3-methylsalicylatMethyl3-MethylSalicyclate2,3-cresoticacid,methylestero-Cresotic acid, methyl ester

Methyl ester of 2-hydroxy-3-methylbenzoic acidMETHYL SALICYLATE IMPURITY I [EP IMPURITY]METHYL SALICYLATE IMPURITY I (EP IMPURITY)RefChem:118360DTXCID1036836245-557-2SUHLUMKZPUMAFP-UHFFFAOYSA-N23287-26-5

Database identifiers

CAS: 23287-26-5
PubChem CID: 31835
DTXSID: DTXSID1066869
ChEMBL

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 167

Physicochemical properties

Melting point: 28 · 28-30°C
Boiling point: 234 · 234-236°C
Density: 1.1683 · 1.1683
refractive index: 1.5354 · 1.5354 (estimate)
Flash point: 234 · 234-236°C
storage temp.: Refrigerator, under inert atmosphere
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 10.1 · 10.10±0.10(Predicted)
form: Oil
color: Light Brown to Brown
Water Solubility: Soluble in ethanol, fixed Oils, Propylene Glycol. Insoluble in water.
Sensitive: Hygroscopic
CAS DataBase Reference: 23287 · 23287-26-5(CAS DataBase Reference)
FDA UNII: 6 N2H1LOP9K · 6N2H1LOP9K
EPA Substance Registry System: 2 · Benzoic acid, 2-hydroxy-3-methyl-, methyl ester (23287-26-5)

Safety & regulation

GHS classification

GHS Classification · 4 items

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 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Benzoic acid, 2-hydroxy-3-methyl-, methyl ester

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

tsca: TSCA listed
hs_code: 38220090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39-37
Hazard statements: H303-H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 2-hydroxy-3-methyl-, methyl ester: INACTIVE

Applications · 1 item

UsesMethyl 2-hydroxy-3-methylbenzoate, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used as an important organic intermediate. Some other applications include it is used to produce other chemicals. For example, it is used to produce 2-(2-Hydroxy-3-methyl-phenyl)-propan-2-ol. The reaction occurs with reagent Tetrahydrofuran.