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3-Bromomethyl-7-methoxy-1,4-benzoxazin-2-one [for HPLC Labeling] - >98.0%(T), high purity , CAS No.124522-09-4
Basic Description
| Synonyms | 3-(Bromomethyl)-7-methoxy-2H-1,4-benzoxazin-2-one | 3-Bromomethyl-7-methoxy-1,4-benzoxazin-2-one | DTXSID10154422 | 3-(Bromomethyl)-7-methoxy-2H-1,4-benzoxazin-2-one # | 3-Bromomethyl-7-methoxy-1,4-benzoxazin-2-one[for hplc labeling] | XFCZURAACWKKIH-UHFF |
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| Specifications & Purity | ≥98%(T) |
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| Storage Temp | Store at 2-8°C |
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| Shipped In | Wet ice |
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Names and Identifiers
| Pubchem Sid | 504757778 |
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| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504757778 |
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| IUPAC Name | 3-(bromomethyl)-7-methoxy-1,4-benzoxazin-2-one |
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| INCHI | InChI=1S/C10H8BrNO3/c1-14-6-2-3-7-9(4-6)15-10(13)8(5-11)12-7/h2-4H,5H2,1H3 |
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| InChi Key | XFCZURAACWKKIH-UHFFFAOYSA-N |
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| Canonical SMILES | COC1=CC2=C(C=C1)N=C(C(=O)O2)CBr |
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| Isomeric SMILES | COC1=CC2=C(C=C1)N=C(C(=O)O2)CBr |
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| Molecular Weight | 270.08 |
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| Reaxy-Rn | 33142771 |
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| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33142771&ln= |
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Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
| Sensitivity | Light Sensitive,Heat Sensitive |
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| Molecular Weight | 270.080 g/mol |
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| XLogP3 | 2.000 |
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| Hydrogen Bond Donor Count | 0 |
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| Hydrogen Bond Acceptor Count | 4 |
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| Rotatable Bond Count | 2 |
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| Exact Mass | 268.969 Da |
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| Monoisotopic Mass | 268.969 Da |
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| Topological Polar Surface Area | 47.900 Ų |
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| Heavy Atom Count | 15 |
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| Formal Charge | 0 |
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| Complexity | 292.000 |
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| Isotope Atom Count | 0 |
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| Defined Atom Stereocenter Count | 0 |
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| Undefined Atom Stereocenter Count | 0 |
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| Defined Bond Stereocenter Count | 0 |
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| Undefined Bond Stereocenter Count | 0 |
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| The total count of all stereochemical bonds | 0 |
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| Covalently-Bonded Unit Count | 1 |
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Safety and Hazards(GHS)
| Pictogram(s) | GHS07 |
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| Signal | Warning |
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| Hazard Statements | H315:Causes skin irritation H319:Causes serious eye irritation |
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| Precautionary Statements | P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present and easy to do - continue rinsing. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of water. P321:Specific treatment (see ... on this label). P264:Wash hands [and …] thoroughly after handling. P362+P364:Take off contaminated clothing and wash it before reuse. P264+P265:Wash hands [and …] thoroughly after handling. Do not touch eyes. P337+P317:If eye irritation persists: Get medical help. P332+P317:If skin irritation occurs: Get medical help. |
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| Reaxy-Rn | 33142771 |
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| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33142771&ln= |
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Specifications
| Purity(HPLC) | 97-100（%） |
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| Purity(Argentometric Titration) | 98-102.5（%） |
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| Carbon | 42.2-45.5（%） |
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| Appearance(B152908) | Light yellow to Brown powder to crystal |
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| Proton NMR spectrum | Conforms to structure |
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