Basic information
- Standard SMILES
COC(=O)c1ccc(OC)cc1O- InChIKey
ZICRWXFGZCVTBZ-UHFFFAOYSA-N- Molecular formula
- C9H10O4
- Average molar mass
- 182.17 g/mol
- Monoisotopic mass
- 182.0579088
Names & identifiers
- Preferred name
- Methyl 4-methoxysalicylate
- IUPAC
- methyl 2-hydroxy-4-methoxybenzoate
- English name
- Methyl 4-methoxysalicylate
- Molecular formula
- C9H10O4
- Molecular weight
- 182.17
Names & synonyms
Methyl 4-methoxysalicylate5446-02-6DTXSID00202860EINECS 226-657-5NSC 17154RefChem:816512DTXCID30125351226-657-5InChI=1/C9H10O4/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h3-5,10H,1-2HMethyl 2-hydroxy-4-methoxybenzoateBenzoic acid, 2-hydroxy-4-methoxy-, methyl ester2-Hydroxy-4-methoxybenzoic Acid Methyl Ester
Show more names
ASISCHEM Z67646RARECHEM AL BF 00384-methoxymethylsalicylateMethyl P-MethoxysalicylateMethyle4-methoxysalicylateMethyl4-Methoxysalicylate>4-Methoxysalicylic Acid Methyl
MFCD00008424Methyl-4-methoxysalicylate2-hydroxy-4-methoxy-benzoic acid methyl estermethyl 2-hydroxy-4-methoxy-benzoateNSC-171544-Methoxysalicylic Acid Methyl EsterMethyl 2-Hydroxy-p-anisateSCHEMBL294143
Database identifiers
- CAS
5446-02-6- PubChem CID
- 79523
- DTXSID
DTXSID00202860- ChEMBL
CHEMBL502178- UNII
- 2R86H93L9U
- EC Number
- 226-657-5
- Nikkaji
- J150.024D
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 180
Physicochemical properties
- Melting point
- 50 · 50-53 °C (lit.)
- Boiling point
- 134 °C · 134°C 7mm
- Density
- 1.1634 · 1.1634 (rough estimate)
- refractive index
- 1.46 · 1.4600 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 9.38 · 9.38±0.10(Predicted)
- form
- Crystalline Powder or Crystals
- color
- White to light yellow
- Water Solubility
- Soluble in acetone. Insoluble in water.
- BRN
- 2691644 · 2691644
- InChI
- 1S/C9H10O4/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h3-5,10H,1-2H3
- InChIKey
- ZICRWXFGZCVTBZ-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(OC)cc1O
- LogP
- 2.43 · 2.430 (est)
- CAS DataBase Reference
- 5446 · 5446-02-6(CAS DataBase Reference)
- FDA UNII
- 2 R86H93L9U · 2R86H93L9U
- NIST Chemistry Reference
- 4 · Methyl 4-methoxysalicylate(5446-02-6)
- 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-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39-24/25
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 29189900 · 29189900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29189900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-37/39-24/25
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesMethyl 4-methoxysalicylate (methyl 2-hydroxy-4-methoxybenzoate) was used in the enantioselective synthesis of (+)-coriandrone A and B, two bioactive natural products.
Upstream & downstream products
Upstream raw materials
Downstream products
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