tert-butyl N-(3-bromopropyl)carbamate (HCID 4460490)

이름 및 식별자

우선 이름: tert-butyl N-(3-bromopropyl)carbamate
IUPAC: tert-butyl N-(3-bromopropyl)carbamate
영어명: tert-Butyl 3-bromopropylcarbamate
분자식: C8H16BrNO2
분자량: 238.12

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2
극성 표면적: 38.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 5
무거운 원자 수: 12
형식 전하: 0
복잡도: 142

물리화학적 성질

녹는점: 37 · 37-39 °C
끓는 점: 285.3 · 285.3±23.0 °C(Predicted)
밀도: 1.279 · 1.279±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 아세트산에틸(적당), 메탄올(약간 용해됨)
산도 계수 (pKa): 12.48 · 12.48±0.46(Predicted)
물리적 상태: 저융점 고체
색상: 하얀색
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

화학적 성질

White low melting solid

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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%)

안전 데이터

wgk: 3
HS 번호: 29241990
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-24/25
F 고인화성물질: 10-21
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3-(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.