tert-butyl N-(3-bromopropyl)carbamate
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Grundinformationen
- CAS
83948-53-2- Standard-SMILES
CC(C)(C)OC(=O)NCCCBr- InChIKey
IOKGWQZQCNXXLD-UHFFFAOYSA-N- Summenformel
- C8H16BrNO2
- Durchschnittliche Molmasse
- 238,12 g/mol
- Monoisotopische Masse
- 237,03644
Namen und Bezeichner
- Bevorzugter Name
- tert-butyl N-(3-bromopropyl)carbamate
- IUPAC
- tert-butyl N-(3-bromopropyl)carbamate
- Englischer Name
- tert-Butyl 3-bromopropylcarbamate
- Summenformel
- C8H16BrNO2
- Molmasse
- 238.12
Namen und Synonyme
tert-Butyl N-(3-bromopropyl)carbamateRefChem:895941629-016-183948-53-23-(Boc-amino)propyl bromidetert-Butyl 3-bromopropylcarbamate3-(Boc-Amino)propylbromidetert-Butyl (3-bromopropyl)carbamateMFCD02683429(3-bromo-propyl)-carbamic acid tert-butyl esterN-tert-butoxycarbonyl-3-bromopropylamineN-(3-Bromopropyl)carbamic Acid tert-Butyl Ester
Weitere Namen anzeigen
N-boc-3-aminopropyl bromideN-Boc 3-broMopropan-1-aMine3-(BOC-amino)propyl bromide,95%3-(Boc-amino)propyl bromide >=96.0% (GC)
N-BOC-3-BROMOPROPYLAMINE3-(tert-Butoxycarbonylamino)propyl Bromide(3-bromopropyl)-carbamic acid tert-butyl esterTert-butylN-(3-bromopropyl)carbamateN-Boc-BromopropylamineBoc-3-bromopropylamineCarbamic acid, (3-bromopropyl)-, 1,1-dimethylethyl ester3-Bromopropylcarbamic acid tert-butyl ester
Datenbank-Bezeichner
- CAS
83948-53-2- PubChem CID
- 4460490
- DTXSID
DTXSID40403511- EC Number
- 629-016-1
- Nikkaji
- J990.207D
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 2
- Polarare Oberfläche (TPSA)
- 38,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 142
Physikochemische Eigenschaften
- Schmelzpunkt
- 37 · 37-39 °C
- Siedepunkt
- 285.3 · 285.3±23.0 °C(Predicted)
- Dichte
- 1.279 · 1.279±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chloroform (Slightly), Ethyl Acetate (Sparingly), Methanol (Slightly)
- pka
- 12.48 · 12.48±0.46(Predicted)
- Aggregatzustand
- Low Melting Solid
- Farbe
- White
- BRN
- 4176344 · 4176344
- InChI
- InChI=1S/C8H16BrNO2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6H2,1-3H3,(H,10,11)
- InChIKey
- IOKGWQZQCNXXLD-UHFFFAOYSA-N
- SMILES
- C(OC(C)(C)C)(=O)NCCCBr
- CAS Datenbank
- 83948 · 83948-53-2
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (87.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 8 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (87.5%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (50%)；STOT SE 3 (87.5%)
Sicherheitsdaten
- F
- 10-21
- wgk
- 3
- hs_code
- 29241990
- risk_code
- 22-36/37/38
- hazard_code
- Xn
- safety_code
- 26-24/25
Chemie und Industrie
Anwendungen
Verwenden3-(Boc-amino)propyl bromide can be used as an alkylating reagent for the synthesis of:Benzydamine analogs to be used as activators for soluble guanylate cyclase.N-substituted chromenotriazolopyrimidine, human murine double minute 2 (MDM2) inhibitor.Protected amines from piperidine derivatives to be further used for synthesis of sulfonamide series.It can also be used for the post-polymerization quaternization of polymers to synthesize functional cationic polymers and antimicrobial agents.
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