HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-Bromo-2-hydroxy-3-methoxybenzaldehyde
5-BROMO-2-VANILLIN · BUTTPARK 153\33-74 · 5-BROMO-O-VANILLIN · Vanillin Impurity 17 · OTAVA-BB BB7018802005 · 5-BROMO-3-METHOXYSALICYLALDEHYDE · 3-Methoxy-5-bromosalicylaldehyde · 5-Bromo-2-hydroxy-3-methoxybenzaldehyde
Identifiers & Physical Properties
| CAS No. | 5034-74-2 |
|---|---|
| Molecular formula | C8H7BrO3 |
| Average molar mass | 231.04 g/mol |
| Monoisotopic mass | 229.95785618 g/mol |
| SMILES | COc1cc(Br)cc(C=O)c1O |
| InChIKey | MMFKBTPDEVLIOR-UHFFFAOYSA-N |
| PubChem CID | 262238 |
| ChEMBL | CHEMBL3660317 |
| EC No. | 628-660-0 |
| DTXSID | DTXSID10294271 |
Chemical & Physical Properties
| XLogP | 2.1 |
|---|---|
| Topological polar surface area | 46.5 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 2 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 162 |
| SpringerMaterials Properties | Chemical shift |
| Melting point | 125-127 °C (lit.) |
| Boiling point | 277.2±35.0 °C(Predicted) |
| Density | 1.6494 (rough estimate) |
| Refractive index | 1.4730 (estimate) |
| Storage conditions | under inert gas (nitrogen or Argon) at 2-8°C |
| Physical state | solid |
| pKa (acidity coefficient) | 7.62±0.23(Predicted) |
| Appearance | White to off-white Solid |
| Sensitivity | Air Sensitive |
| BRN | 2328601 |
| InChI | 1S/C8H7BrO3/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-4,11H,1H3 |
| InChIKey | MMFKBTPDEVLIOR-UHFFFAOYSA-N |
| SMILES | COc1cc(Br)cc(C=O)c1O |
| CAS DataBase Reference | 5034-74-2(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-37/39 |
| Water hazard class (WGK) | 3 |
| Customs code | 29130000 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.WarningH315 (97.8%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Benzaldehyde, 5-bromo-2-hydroxy-3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (97.8%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29130000 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-37/39 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
5-Bromo-2-hydroxy-3-methoxybenzaldehyde may be employed for the following syntheses:ailanthoidol, via Stille coupling6-bromo-8-methoxy-3-(methoxycarbonyl)-2H-chromen-2-onebenzimidazole-based ligand, 2-(1H-benzoimidazol-2-yl)-4-bromo-6-methoxy-phenol (HL)chromogenic reagent, 5-bromo-2-hydroxy-3-methoxybenzaldehyde-p-hydroxy benzoic hydrazone(E)-N′-(5-bromo-2-hydroxy-3-methoxybenzylidene)-2-hydroxybenzohydrazide monohydrate