HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-(Benzyloxy)-3-methoxybenzaldehyde
NSC 44876 · NSC 22599 · NSC 208757 · ASISCHEM N39068 · BENZYL VANILLIN · O-BENZYLVANILLIN · ZERENEX E/4048067 · AKOS BBS-00003156
Identifiers & Physical Properties
| CAS No. | 2426-87-1 |
|---|---|
| Molecular formula | C15H14O3 |
| Average molar mass | 242.27 g/mol |
| Monoisotopic mass | 242.09429431 g/mol |
| SMILES | COc1cc(C=O)ccc1OCc1ccccc1 |
| InChIKey | JSHLOPGSDZTEGQ-UHFFFAOYSA-N |
| PubChem CID | 75506 |
| ChEMBL | CHEMBL3278089 |
| EC No. | 219-379-0 |
| DTXSID | DTXSID80178958 |
Chemical & Physical Properties
| XLogP | 2.8 |
|---|---|
| Topological polar surface area | 35.5 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 5 |
| Heavy atoms | 18 |
| Formal charge | 0 |
| Complexity | 248 |
| Chemical classes | Other Classes -> Benzaldehydes |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Physical Description | Beige crystalline solid[Sigma-Aldrich MSDS] |
| Melting point | 62-64 °C (lit.) |
| Boiling point | 213-215°C 3,5mm |
| Density | 1.1515 (rough estimate) |
| Refractive index | 1.5570 (estimate) |
| Flash point | 213-215°C/3.5mm |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | Soluble in chloroform, methanol. |
| Physical state | Solid |
| Color | Off-White to Pale Yellow |
| Sensitivity | Air Sensitive |
| BRN | 1464258 |
| InChI | InChI=1S/C15H14O3/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3 |
| InChIKey | JSHLOPGSDZTEGQ-UHFFFAOYSA-N |
| SMILES | C(=O)C1=CC=C(OCC2=CC=CC=C2)C(OC)=C1 |
| CAS DataBase Reference | 2426-87-1(CAS DataBase Reference) |
| FDA UNII | 5KNC2TSW9G |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 22-24/25-37-26 |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANT |
| Customs code | 29125000 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH315 (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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazards summary | May cause irritation[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| Customs code | 29125000 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 22-24/25-37-26 |
| Hazard class | IRRITANT |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
Applications & Uses
Uses
4-Benzyloxy-3-methoxybenzaldehyde was used in the synthesis of 1,2-bis(4-benzyloxy-3-methoxyphenyl)-3-hydroxy-propionic acid1. It was also used in first enantioselective total synthesis of a neurotrophic (-)-talaumidin. 4-Benzyloxy-3-methoxybenzaldehyde reacts with benzohydrazide to yield (E)-N-(4-benzyloxy-3-methoxybenzylidene)benzohydrazide.
General Description
4-Benzyloxy-3-methoxybenzaldehyde reacts with benzohydrazide to yield (E)-N′-(4-benzyloxy-3-methoxybenzylidene)benzohydrazide.