4-Methoxy-2-methylbenzoic acid

HCID 597216

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Basic information

CAS: 6245-57-4
Standard SMILES: COc1ccc(C(=O)O)c(C)c1
InChIKey: MSVRGYOYISBGTH-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Names & identifiers

Preferred name: 4-Methoxy-2-methylbenzoic acid
IUPAC: 4-methoxy-2-methylbenzoic acid
English name: 4-METHOXY-2-METHYLBENZOIC ACID
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

4-Methoxy-2-methylbenzoic acid6245-57-4DTXSID50344481RefChem:99575DTXCID60295556676-827-1MSVRGYOYISBGTH-UHFFFAOYSA-N2-methyl-4-methoxybenzoic acidBenzoic acid, 4-methoxy-2-methyl-MFCD000202914-methoxy-2-methyl-benzoic acid2-Methyl-p-anisic acid

Show more names

RARECHEM AL BE 0867N-Acetyl-L-proline, 97+%2-Methyl-4-methoxybenzoesaeure4-Methoxy-2-methylbenzoic acid,97%

4-Methoxy-2-MethylbenzoicAcid4-Methoxy-o-toluic AcidSCHEMBL634335SCHEMBL8478835CHEMBL4451844SCHEMBL118044242-methyl-4-methoxy-benzoic acid4-methoxy-2-methyl benzoic acid

Database identifiers

CAS: 6245-57-4
PubChem CID: 597216
DTXSID: DTXSID50344481
ChEMBL: CHEMBL4451844
EC Number: 676-827-1
Nikkaji: J623.097K

Properties

Computed structural properties

XLogP: 1.8
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: 177 · 177-181 °C(lit.)
Boiling point: 143 °C · 143 °C(Press: 16 Torr)
Density: 1.168 · 1.168±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.32 · 4.32±0.25(Predicted)
color: White to Almost white
InChI: 1S/C9H10O3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey: MSVRGYOYISBGTH-UHFFFAOYSA-N
SMILES: COc1ccc(C(O)=O)c(C)c1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29189900 · 29189900
Storage Class: 13 · 13 - Non Combustible Solids

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 7 reports by companies from 4 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: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29189900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-37
hazard_class: IRRITANT
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 2 items

Uses4-Methoxy-2-methylbenzoic acid may be used in the synthesis of 4-methoxy-2-methylbenzoates of Y(III) and lanthanides (III) (La to Lu, excluding Pm). It may also be used to synthesize 4-methoxy-2-methylbenzoic acid hydrazide and 5-bromo-4-methoxy-2-methylbenzoic acid.

General Description4-Methoxy-2-methylbenzoic acid (2-methylanisic acid) is a trisubstituted aromatic compound. It is a positional isomeric form of 2-methoxy-4-methylbenzoic acid. 4-Methoxy-2-methylbenzoic acid readily forms complexes with Mn(II), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II).