compound introduction
不溶于水，溶于DMF、醋酸异丙酯和丙酮。用作有机分析试剂及有机合成中间体，在医药工业中用于合成甲酰溶肉瘤素等药物。
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4-Nitrobenzyl bromide
Dangerous GoodsCAS number：100-11-8 molecular formula：C7H6BrNO2
overview
Specs
| Chinese alias | 对硝基溴化苄 | 4-硝基溴苄 | 对硝基溴苄 | α-溴-4-硝基甲苯 | 4-硝基苄溴 | ||
| English alias | N0181 | FT-0619217 | W-108975 | 4-Nitrobenyl bromide | EN300-16726 | Nitrobenzyl bromide | CX1172 | NSC 4609 | P-NITRO-.ALPHA.-BROMOTOLUENE | NCGC00260261-01 | Z56757346 | alpha-Bromoparanitrotoluene | p-Nitrobenzyl bromide | UNII-QCHRSPCHUE | MFCD0000737 | ||
| CAS number | 100-11-8 | molecular formula | C7H6BrNO2 |
| molecular weight | 216.03 g/mol | Exact mass | ≥99% |
| PSA | 45.800 Ų | logp | 2.7 |
numbering system
| CAS | 100-11-8 |
| UNII | QCHRSPCHUE |
| ChEBI ID | 62822 |
| Wikidata | Q26840744 |
| ChEMBL ID | CHEMBL174047 |
| NSC Number | NSC Number: NSC4609 |
| PubChem CID | 66011 |
| Nikkaji Number | J4.977H |
| DSSTox Substance ID | DTXSID7049392 |
| Metabolomics Workbench ID | 62444 |
| European Community (EC) Number | 202-820-6 |
| PubChem Reference Collection SID | 505521667 |
| MEP ID | _25Q1B3APY |
physicochemical properties
| XLogP3 | 2.7 |
| Complexity | 138 |
| Exact Mass | 214.95819 |
| Formal Charge | 0 |
| Chemical Classes | Nitrogen Compounds -> Nitros, Aromatic |
| Heavy Atom Count | 11 |
| Molecular Weight | 216.03 |
| Monoisotopic Mass | 214.95819 |
| Isotope Atom Count | 0 |
| Physical Description | Off-white or tan powder; [Alfa Aesar MSDS] |
| Rotatable Bond Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Topological Polar Surface Area | 45.8 Ų |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
Safety information
Adverse Effects：
Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.
Hazards Summary：
Intravenous LD50 (rat) = 56 mg/kg; [RTECS] An irritant; [REPROTOX] Hydrolyzed by water; Causes burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See 4-Nitrobenzyl chloride.
Regulatory Information：
New Zealand EPA Inventory of Chemical Status: 4-Nitrobenzyl bromide: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories：
Skin Corr. 1B (100%)
Production methods and uses
purpose
CPDat Product Use Categories (PUCs): cpdat
Related
upstream information
No upstream information yet
downstream information
No downstream information yet
MSDS
Found 1 shareMSDS
100-11-8 | 4-nitrobenzyl bromide | 4-nitrobenzyl bromide | p-nitrobenzyl bromide | p-nitrophenyl bromomethyl
