Basic information
- CAS
873055-55-1- Standard SMILES
COC(=O)Oc1cc([N+](=O)[O-])c(C(C)(C)C)cc1C(C)(C)C- InChIKey
QBDLLAFFRJOLHZ-UHFFFAOYSA-N- Molecular formula
- C16H23NO5
- Average molar mass
- 309.36 g/mol
- Monoisotopic mass
- 309.15762284
Names & identifiers
- Preferred name
- 2,4-Di-tert-butyl-5-nitrophenyl methyl carbonate
- IUPAC
- (2,4-ditert-butyl-5-nitrophenyl) methyl carbonate
- English name
- 2,4-di-tert-butyl-5-nitrophenyl methyl carbonate
- Molecular formula
- C16H23NO5
- Molecular weight
- 309.36
Names & synonyms
2,4-DI-TERT-BUTYL-5-NITROPHENYL METHYL CARBONATE873055-55-1DTXSID20693034EC 620-345-6RefChem:443142DTXCID90643783620-345-6MFCD11113067(2,4-ditert-butyl-5-nitrophenyl) methyl carbonatecarbonic acid 2,4-di-tert-butyl-5-nitro-phenyl ester methyl ester2,4-di-tert-butyl-5-nitrophenylmethylcarbonateSCHEMBL395029
Show more names
IvacaftorImpurity4-d202,4-Di-Tert-Butyl-5-Nitrophenyl,4-di-tert-butyl-5-nitrophenyl methyl carbonateMethyl 2,4-di-tert-butyl-5-nitrophenyl carbonate5-nitro-2,4-di-tert-butylphenyl methyl carbonate2,4-bis(1,1-dimethylethyl)-5-nitrophenyl methyl esterCarbonicacid, 2,4-bis(1,1-dimethylethyl)-5-nitrophenyl methy...Carbonic acid 2,4-bis(1,1-dimethylethyl)-5-nitrophenyl methyl ester2,4-Di-tert-butyl-5-nitrophenyl methyl carbonate Carbonic acid 2,4-bis(1,1-dimethylethyl)-5-nitrophenyl methyl ester
SCHEMBL29551353QBDLLAFFRJOLHZ-UHFFFAOYSA-NCS-M2265AKOS016013320AC-37242AS-19652SY317045NS00004190
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 81.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 416
Physicochemical properties
- Boiling point
- 384 ℃ · 384℃
- Density
- 1.11 · 1.110
- Flash point
- 135 ℃ · 135℃
- storage temp.
- 2 · Storage temp. 2-8°C
- Appearance
- Light yellow to yellow Solid
- InChI
- InChI=1S/C16H23NO5/c1-15(2,3)10-8-11(16(4,5)6)13(22-14(18)21-7)9-12(10)17(19)20/h8-9H,1-7H3
- InChIKey
- QBDLLAFFRJOLHZ-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)OC1=CC([N+]([O-])=O)=C(C(C)(C)C)C=C1C(C)(C)C
- Symbol(GHS)
- 7 · GHS07,GHS08,GHS09
- Signal word
- Danger
- Hazard statements
- 302 · H302-H361-H372-H410
- Precautionary statements
- 201 · P201-P264-P280-P301+P330+P331-P312
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Active Update: 18-03-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/10154
Hazard Classes and CategoriesNot Classified
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08,GHS09
- Hazard statements
- H302-H361-H372-H410
- REACH Registrations
- Active
- Precautionary statements
- P201-P264-P280-P301+P330+P331-P312
Chemistry & industry
Applications
Uses5-Nitro-2,4-bis(1,1-dimethylethyl)phenyl-carbonic Acid Methyl Ester-d10 is an intermediate used in the synthesis of Ivacaftor (4-tertbutyl-d9) (Major) (I940603), which is isotopically labeled form of Ivacaftor (I940600), that is used in the treatment of cystic fibrosis.
Upstream & downstream products
Downstream products
Suppliers69 total
济南百隆化学有限公司[email protected] · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
浙江布鲁星科技有限公司8617857108485 17857108485 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Related reactions
23 records
Compound notes
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