CAS 83948-53-2 tert-butyl N-(3-bromopropyl)carbamate (HCID 4460490)

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Basic information

CAS: 83948-53-2
Standard SMILES: CC(C)(C)OC(=O)NCCCBr
InChIKey: IOKGWQZQCNXXLD-UHFFFAOYSA-N
Molecular formula: C8H16BrNO2
Average molar mass: 238.12 g/mol
Monoisotopic mass: 237.03644

Names & identifiers

Preferred name: tert-butyl N-(3-bromopropyl)carbamate
IUPAC: tert-butyl N-(3-bromopropyl)carbamate
English name: tert-Butyl 3-bromopropylcarbamate
Molecular formula: C8H16BrNO2
Molecular weight: 238.12

Names & synonyms

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

Show more names

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

Database identifiers

CAS: 83948-53-2
PubChem CID: 4460490
DTXSID: DTXSID40403511
EC Number: 629-016-1
Nikkaji: J990.207D

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 12
Formal charge: 0
Complexity: 142

Physicochemical properties

Melting point: 37 · 37-39 °C
Boiling point: 285.3 · 285.3±23.0 °C(Predicted)
Density: 1.279 · 1.279±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Ethyl Acetate (Sparingly), Methanol (Slightly)
pka: 12.48 · 12.48±0.46(Predicted)
form: Low Melting Solid
color: 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 DataBase Reference: 83948 · 83948-53-2
UNSPSC Code: 12352200 · 12352200
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

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%)

Safety data

F: 10-21
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29241990
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn

Chemistry & industry

Applications · 1 item

Uses3-(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.