Basic information
- CAS
213318-44-6- Standard SMILES
CC(C)(C)OC(=O)n1c(B(O)O)cc2ccccc21- InChIKey
SVIBPSNFXYUOFT-UHFFFAOYSA-N- Molecular formula
- C13H16BNO4
- Average molar mass
- 261.08 g/mol
- Monoisotopic mass
- 261.11723839
Names & identifiers
- Preferred name
- 1-(tert-Butoxycarbonyl)indole-2-boronic Acid (contains varying amounts of Anhydride)
- IUPAC
- [1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
- English name
- N-Boc-indole-2-boronic acid
- Molecular formula
- C13H16BNO4
- Molecular weight
- 261.08
Names & synonyms
1-(tert-Butoxycarbonyl)indole-2-boronic Acid (contains varying amounts of Anhydride)RefChem:428705681-628-8N-Boc-indole-2-boronic acid213318-44-61-Boc-indole-2-boronic acid1-(tert-butoxycarbonyl)indole-2-boronic acid(1-(TERT-BUTOXYCARBONYL)-1H-INDOL-2-YL)BORONIC ACID1-(tert-butoxycarbonyl)-1H-indol-2-ylboronic acid1-N-BOC-indole-2-boronic acidMFCD02093045{1-[(tert-butoxy)carbonyl]-1H-indol-2-yl}boronic acid
Show more names
1-Boc-indoLAKOS BRN-0155e-2-boronic acidCBI-BB ZERO/004903N-Boc-indole-2-boronicaci1-BOC-2-INDOLEBORONIC ACID1-Boc-indol-2-boronic acid1-BOC-1H-INDOLE-2-BORONIC ACID
1-(TERT-BUTOXYCARBONYL)-1H-INDOL-2-YL-2-BORONIC ACID[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid(1-tert-butoxycarbonylindol-2-yl)boronic acidN-tert-butoxycarbonylindole-2-boronic acidN-tert-butyloxycarbonylindole-2-boronic Acid1-(tert-Butoxycarbonyl)-indole-2-boronic acid[1-(tert-butoxycarbonyl)-1H-indol-2-yl]boronic acidN-Boc-indole-2-boronicacid
Properties
Computed structural properties
- Topological polar surface area
- 71.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 342
Physicochemical properties
- Melting point
- 84 · 84-94 °C 85-90 °C (lit.)
- Boiling point
- 443.5 · 443.5±55.0 °C(Predicted)
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 8.12 · 8.12±0.30(Predicted)
- form
- powder to crystal
- color
- White to Orange to Green
- BRN
- 8148683 · 8148683
- InChI
- 1S/C13H16BNO4/c1-13(2,3)19-12(16)15-10-7-5-4-6-9(10)8-11(15)14(17)18/h4-8,17-18H,1-3H3
- InChIKey
- SVIBPSNFXYUOFT-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)n1c(cc2ccccc12)B(O)O
- CAS DataBase Reference
- 213318 · 213318-44-6(CAS DataBase Reference)
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
Safety & regulation
GHS classification
GHS Classification
Danger
H228 (14.3%): Flammable solid [Danger Flammable solids]
P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Sol. 2 (14.3%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2933998090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_code
- Xi
- hazard_note
- IrritantKeep Cold
- safety_code
- 22-24/25-37/39-26
- hazard_class
- IRRITANT
- Storage Class
- 4.1B - Flammable solid hazardous materials
- Hazard statements
- H228
- Hazard Classifications
- Flam. Sol. 2
- Precautionary statements
- P210-P240-P241-P280-P370+P378
Chemistry & industry
Applications
UsesReactant involved in: Suzuki-Miyaura cross-coupling reactionsCopper-catalyzed trifluoromethylationPalladium-catalyzed benzylationHomocoupling reactions
General DescriptionMay contain varying amounts of anhydride
Upstream & downstream products
Upstream raw materials
Suppliers97 total
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海爱孜康医药研究有限公司18721109360 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Related reactions
64 records
Compound notes
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