Basic information
- Standard SMILES
CC(C)(C)OC(N)=O- InChIKey
LFKDJXLFVYVEFG-UHFFFAOYSA-N- Molecular formula
- C5H11NO2
- Average molar mass
- 117.15 g/mol
- Monoisotopic mass
- 117.07897859
Names & identifiers
- Preferred name
- tert-Butyl carbamate
- IUPAC
- tert-butyl carbamate
- English name
- tert-Butyl carbamate
- Molecular formula
- C5H11NO2
- Molecular weight
- 117.15
Names & synonyms
tert-Butyl carbamateCarbamic acid, 1,1-dimethylethyl esterLFKDJXLFVYVEFG-UHFFFAOYSA-EINECS 224-209-3DTXSID20195265NSC 131089RefChem:894631DTXCID30117756224-209-3InChI=1/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)4248-19-5T-butyl carbamate
Show more names
BOC-NH2ert-Butyl carbamate1,1-Dimethylethyl carbamatetert-Butyl carbamate,Boc-amideBOC Amide pure, 98%
Carbamic Acid tert-Butyl EsterMFCD00007962Boc-amideN-boc amineBOC-amineNH2Boct-Boc-NH2H2N-BOC
Database identifiers
- CAS
4248-19-5- PubChem CID
- 77922
- DTXSID
DTXSID20195265- ChEMBL
CHEMBL3276740- UNII
- XVU23ZNR59
- EC Number
- 224-209-3、928-205-9
- Nikkaji
- J149.822C
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 93.1
Experimental & physicochemical properties
LogP0.48
Physicochemical properties
- Melting point
- 105 · 105-108 °C (lit.)
- Boiling point
- 218.95 °C · 218.95°C (rough estimate)
- Density
- 1.1274 · 1.1274 (rough estimate)
- refractive index
- 1.4206 · 1.4206 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Needles
- pka
- 13.59 · 13.59±0.50(Predicted)
- color
- White to slightly yellow
- Water Solubility
- Soluble in methylene chloride, chloroform, and alcohols. Slightly soluble in petroleum ether and water.
- BRN
- 1744500 · 1744500
- InChI
- InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)
- InChIKey
- LFKDJXLFVYVEFG-UHFFFAOYSA-N
- SMILES
- C(OC(C)(C)C)(=O)N
- CAS DataBase Reference
- 4248 · 4248-19-5(CAS DataBase Reference)
- FDA UNII
- 23 ZNR59 · XVU23ZNR59
- NIST Chemistry Reference
- Tert-butyl carbamate(4248-19-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 280 · P280-P270
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36
- Safety Statements
- 39 · 39-26-24/25
- WGK Germany
- 3 · 3
- HS Code
- 29241990 · 29241990
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (60%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29241990
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 39-26-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Precautionary statements
- P280-P270
Chemistry & industry
Applications
Usestert-Butyl carbamate was used in palladium-catalyzed synthesis of N-Boc-protected anilines. It was used in the synthesis of tetrasubstituted pyrroles, functionalized with ester or ketone groups at C-3 position.
General DescriptionPalladium-catalyzed cross-coupling reaction of tert-butyl carbamate with various aryl(Het) halides with Cs2CO3 as base in 1,4-dioxane (solvent) has been investigated.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海拓磊化学试剂有限公司86-021-50318510
Syntechem Co.,Ltd[email protected]
Ark Pharm, Inc.847-367-3680 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
南京纽安洁化工科技有限公司0515-82159099 13770142076
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
郑州药领医药科技有限公司13526569071 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
安徽德信佳生物医药有限公司0531-82375818 15064153060 · [email protected]
上海攀鸿化工科技有限公司021-56491756 13512199871 · [email protected]
成都福尔斯特医药技术有限公司028-87078428 028-87074958 · [email protected]
上海常丰生物医药科技有限公司+86-021-61727342 13611721451 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
上海忆嵘生物科技有限公司18049974220 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
上海皓伯化工科技有限公司021-57790084 13918007836
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
上海耐士化工科技有限公司400-188-0725 +86 21 34310725 13611771617
天津希恩思生化科技有限公司400 638 7771 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
常州创视电子科技有限公司+86 (519) 8829-2061 · [email protected]
河南多贝化工有限公司0370-2785118 17550508557 · [email protected]
成都海品信医药科技有限公司85114309 18982182443 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
卡迪亚医药科技有限公司0371-86615086 18203638366 0371-86159066 13526786601
上海贤鼎生物科技有限公司4009209199 · [email protected]
武汉凯美克化学科技有限公司027-87342388 18086026008 · [email protected]
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
越林试剂021-62960152 · [email protected]
上海泽信化工科技有限公司021-60136491 15901897992
上海倍卓生物科技有限公司021-61119791,13386096464 · [email protected]
Related reactions
719 records
Linked notes
Loading…