Basic information
- Standard SMILES
COc1cccc(OC)c1C=O- InChIKey
WXSGQHKHUYTJNB-UHFFFAOYSA-N- Molecular formula
- C9H10O3
- Average molar mass
- 166.17 g/mol
- Monoisotopic mass
- 166.06299418
Names & identifiers
- Preferred name
- 2,6-Dimethoxybenzaldehyde
- IUPAC
- 2,6-dimethoxybenzaldehyde
- English name
- 2,6-Dimethoxybenzaldehyde
- Molecular formula
- C9H10O3
- Molecular weight
- 166.17
Names & synonyms
2,6-Dimethoxybenzaldehyde3392-97-0Benzaldehyde, 2,6-dimethoxy-UNII-54P7CG8V9954P7CG8V99NSC 72362NSC-72362DTXSID80187545RefChem:83266DTXCID40110036625-546-2919-150-1
Show more names
DIMETHOXYBENZALDEHYDEbenzene-1,2,3-tricarbaldehydeSKL274TIMTEC-BB SBB0065416-DiMethoxybenzaldehyde2,6-Dimethoxybenzaldehyde>1,3-Dimethoxy-2-formylbenzene2,6-Dimethoxybenzaldehyde,99%
InChI=1/C9H10O3/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-6H,1-2HWXSGQHKHUYTJNB-UHFFFAOYSA-NMFCD000108622,6-dimethoxy-benzaldehydeNSC72362Berberine Impurity 122,6 dimethoxybenzaldehydeSCHEMBL170690
Database identifiers
- CAS
3392-97-0- PubChem CID
- 96404
- DTXSID
DTXSID80187545- UNII
- 54P7CG8V99
- EC Number
- 625-546-2、919-150-1
- Nikkaji
- J185.772J
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 135
Physicochemical properties
- Melting point
- 96 · 96-98 °C (lit.)
- Boiling point
- 285 °C · 285 °C (lit.)
- Density
- 1.1708 · 1.1708 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- Flash point
- 285 °C · 285°C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Soluble in Methanol (almost transparency).
- form
- Crystalline Powder
- color
- Yellow to beige
- Sensitive
- Air Sensitive
- BRN
- 908138 · 908138
- InChI
- InChI=1S/C9H10O3/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-6H,1-2H3
- InChIKey
- WXSGQHKHUYTJNB-UHFFFAOYSA-N
- SMILES
- C(=O)C1=C(OC)C=CC=C1OC
- LogP
- 1.67 · 1.670 (est)
- CAS DataBase Reference
- 3392 · 3392-97-0(CAS DataBase Reference)
- FDA UNII
- 54 P7CG8V99 · 54P7CG8V99
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 302 · 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 · 26-37/39-36
- WGK Germany
- 3 · 3
- HS Code
- 29124990 · 29124990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
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 46 reports by companies from 6 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
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29124990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-36
- 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
- P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2,6-Dimethoxybenzaldehyde is a widely used reactant that has been used in the synthesis of thiazolidin-4-one derivatives as non-nucleoside HIV-1 reverse transcriptase inhibitors.
Uses2,6-Dimethoxybenzaldehyde has been used in the preparation of 2,6-dihydroxybenzaldehyde by demethylation with AlBr3.
General DescriptionDemethylation of 2,6-dimethoxybenzaldehydes with magnesium iodide etherate has been studied.
Upstream & downstream products
Upstream raw materials
Downstream products
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