Methyl 3-methoxybenzoate

HCID 79332

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Basic information

CAS: 5368-81-0
Standard SMILES: COC(=O)c1cccc(OC)c1
InChIKey: DUKYPQBGYRJVAN-UHFFFAOYSA-N
Molecular formula: C9H10O3
Average molar mass: 166.17 g/mol
Monoisotopic mass: 166.06299418

Names & identifiers

Preferred name: Methyl 3-methoxybenzoate
IUPAC: methyl 3-methoxybenzoate
English name: Methyl 3-methoxybenzoate
Molecular formula: C9H10O3
Molecular weight: 166.17

Names & synonyms

Methyl 3-methoxybenzoateMethyl m-anisate3-Methoxybenzoic acid methyl esterBenzoic acid, 3-methoxy-, methyl esterEINECS 226-359-5NSC 1009223-CH3O-C6H4-COOCH3DTXSID40201918m-Methoxybenzoic acid, methyl esterMethyl ester of m-Methoxybenzoic acidRefChem:157505DTXCID70124409

Show more names

METHYL 3-ANISATERARECHEM AL BF 0060Methyl 3-methoxybenzMethyl m-Anisate >Methyl m-AnisateMETHYL-M-METHOXYBENZOATEMehtyl 3-methoxybenzoate

Benzoic acid, 3-methoxy-, methyl ester (9CI)226-359-5DUKYPQBGYRJVAN-UHFFFAOYSA-NInChI=1/C9H10O3/c1-11-8-5-3-4-7(6-8)9(10)12-2/h3-6H,1-2H5368-81-0m-Anisic acid, methyl esterMethyl m-methoxybenzoatem-Methoxybenzoic acid methyl ester

Database identifiers

CAS: 5368-81-0
PubChem CID: 79332
DTXSID: DTXSID40201918
ChEMBL: CHEMBL2252126
UNII: AEQ43QKM9Q
EC Number: 226-359-5
Nikkaji: J130.661H

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 156

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Boiling point: 88 · 88-90°C 1mm
Density: 1 · 1,15 g/cm3
refractive index: 1.527 · 1.5270
Flash point: 238 °C · 238°C
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Almost colorless
Specific Gravity: 1.15 · 1.15
BRN: 2208567 · 2208567
InChI: InChI=1S/C9H10O3/c1-11-8-5-3-4-7(6-8)9(10)12-2/h3-6H,1-2H3
InChIKey: DUKYPQBGYRJVAN-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(OC)=C1
LogP: 2.08 · 2.080 (est)
CAS DataBase Reference: 5368 · 5368-81-0(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3-CH3O-C6H4-COOCH3(5368-81-0)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Safety Statements: 24 · 24/25-23
WGK Germany: 3 · 3
HS Code: 29189900 · 29189900