Methyl 3,5-Dimethoxybenzoate

HCID 75074CAS 2150-37-0

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Basic information

Standard SMILES: COC(=O)c1cc(OC)cc(OC)c1
InChIKey: YXUIOVUOFQKWDM-UHFFFAOYSA-N
Molecular formula: C10H12O4
Average molar mass: 196.2 g/mol
Monoisotopic mass: 196.07355886

Names & identifiers

Preferred name: Methyl 3,5-Dimethoxybenzoate
IUPAC: methyl 3,5-dimethoxybenzoate
English name: Methyl 3,5-dimethoxybenzoate
Molecular formula: C10H12O4
Molecular weight: 196.2

Names & synonyms

Methyl 3,5-dimethoxybenzoate2150-37-0Q9EZE98DK4NSC-65605DTXSID50175838RefChem:1089362DTXCID7098329218-423-63,5-Dimethoxybenzoic acid methyl esterMFCD00008432Benzoic acid, 3,5-dimethoxy-, methyl esterSCHEMBL204865

Show more names

BENV-002RARECHEM AL BF 0065Methyl 3,5-dimethoxy3,5-dimethoxybenzoateMethyl 3,5-diMethoxybenMETHYL 3,5-DIMETHOXYBNEZOATEMethyl 3,6-Dimethoxy Benzoate3,5-dimethoxy-2-methylbenzoateEthyl 3,5-dimethoxybenzoate 99%

methyl 3,5-bis(methyloxy)benzoateNSC65605NSC 65605CS-W0095263,5-Dimethoxy-benzoic acid methyl esterEN300-15460Z18414741UNII-Q9EZE98DK4

Database identifiers

CAS: 2150-37-0
PubChem CID: 75074
DTXSID: DTXSID50175838
ChEMBL: CHEMBL486215
UNII: Q9EZE98DK4
EC Number: 218-423-6
Nikkaji: J47.331F

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 44.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 181

Physicochemical properties

Melting point: 42 · 42-43 °C (lit.)
Boiling point: 298 °C · 298 °C (lit.)
Density: 1.2166 · 1.2166 (rough estimate)
refractive index: 1.543 · 1.5430 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: almost transparency in Methanol
form: powder to lump to clear liquid
color: White or Colorless to Light yellow
BRN: 2693126 · 2693126
InChI: InChI=1S/C10H12O4/c1-12-8-4-7(10(11)14-3)5-9(6-8)13-2/h4-6H,1-3H3
InChIKey: YXUIOVUOFQKWDM-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(OC)=CC(OC)=C1
LogP: 1.85 · 1.850 (est)
CAS DataBase Reference: 2150 · 2150-37-0(CAS DataBase Reference)
FDA UNII: 9 EZE98DK4 · Q9EZE98DK4
NIST Chemistry Reference: 3 · Benzoic acid, 3,5-dimethoxy-, methyl ester(2150-37-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25-36/37-26
WGK Germany: 3 · 3
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29189900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25-36/37-26
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications · 3 items

DescriptionMethyl 3,5-dimethoxybenzoate is a benzoate analogue mainly used in the field of organic synthesis. It can be used to prepare compounds such as 5,7-Dimethoxyindan-1-one and 3,5-Dimethoxyphenylacetonitrile.

UsesMethyl 3,5-dimethoxybenzoate was used as starting reagent in the synthesis of 5,7-dimethoxy-4-methylphthalide, a key intermediate in the synthesis of mycophenolic acid and its analogues.

General DescriptionBromination of methyl 3,5-dimethoxybenzoate has been investigated.