(S)-[1-(4-BROMO-페닐)-에틸]-카르밤산TERT-부틸에스테르

(S)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamate

HCID 56973617CAS 847728-89-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIKey: KECPRZHCNCDSET-VIFPVBQESA-N
분자식: C13H18BrNO2
평균 분자량: 300.19 g/mol
단동위원소 질량: 299.05209092

이름 및 식별자

우선 이름: (S)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamate
IUPAC: tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate
현지명: (S)-[1-(4-BROMO-페닐)-에틸]-카르밤산TERT-부틸에스테르
영어명: (S)-[1-(4-Bromo-phenyl)-ethyl]-carbamic acid tert-butyl ester
분자식: C13H18BrNO2
분자량: 300.19

이름 및 동의어

(S)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamateRefChem:408224881-633-7847728-89-6(S)-[1-(4-Bromophenyl)ethyl]carbamic acid tert-butyl ester(S)-tert-butyl 1-(4-bromophenyl)ethylcarbamatetert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate(S)-[1-(4-BROMO-PHENYL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER(S)-N-Boc-1-(4-bromophenyl)ethylamineMFCD11506011tert-Butyl [(S)-1-(4-bromophenyl)ethyl]carbamatetert-Butyl [(1S)-1-(4-bromophenyl)ethyl]carbamate

이름 더 보기

(S)-[1-(4-BROMO-페닐)-에틸]-카르밤산TERT-부틸에스테르(S)-N-Boc-1-(4-bromophenyl)ethanamineCarbamic acid, N-[(1S)-1-(4-bromophenyl)ethyl]-, 1,1-dimethylethyl ester

Carbamic acid, [(1S)-1-(4-bromophenyl)ethyl]-, 1,1-dimethylethyl ester(S)-tert-Butyl(1-(4-bromophenyl)ethyl)carbamatetert-butyl (S)-(1-(4-bromophenyl)ethyl)carbamateSCHEMBL256792DTXSID90719932KECPRZHCNCDSET-VIFPVBQESA-NCS-D1764AKOS015919561

데이터베이스 식별자

CAS: 847728-89-6
PubChem CID: 56973617
DTXSID: DTXSID90719932
EC Number: 881-633-7

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 38.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 255

물리화학적 성질

끓는 점: 383.1 · 383.1±25.0 °C(Predicted)
밀도: 1.282 · 1.282±0.06 g/cm3 (20 ºC 760 Torr)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 11.94 · 11.94±0.46(Predicted)
InChI: InChI=1S/C13H18BrNO2/c1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4/h5-9H,1-4H3,(H,15,16)/t9-/m0/s1
InChIKey: KECPRZHCNCDSET-VIFPVBQESA-N
SMILES: C(OC(C)(C)C)(=O)N[C@H](C1=CC=C(Br)C=C1)C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.