tert-butyl N-(3-aminophenyl)carbamate

HCID 12877220

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 68621-88-5
표준 SMILES: CC(C)(C)OC(=O)Nc1cccc(N)c1
InChIKey: IEUIEMIRUXSXCL-UHFFFAOYSA-N
분자식: C11H16N2O2
평균 분자량: 208.26 g/mol
단동위원소 질량: 208.12117775

이름 및 식별자

우선 이름: tert-butyl N-(3-aminophenyl)carbamate
IUPAC: tert-butyl N-(3-aminophenyl)carbamate
영어명: N-BOC-M-PHENYLENEDIAMINE
분자식: C11H16N2O2
분자량: 208.26

이름 및 동의어

tert-butyl N-(3-aminophenyl)carbamateRefChem:895909626-915-068621-88-5N-Boc-m-phenylenediaminetert-Butyl (3-aminophenyl)carbamatetert-butyl 3-aminophenylcarbamate(3-Aminophenyl)carbamic acid tert-butyl esterMFCD066579153-(Boc-amino)aniline3-(tert-Butoxycarbonylamino)anilinen-boc-1,3-phenylenediamine

이름 더 보기

N-BOC-m-Phenylenediaimnetert-butyl (3-aminophenyl)carbamN-BOC-M-PHENYLENEDIAMINE，98% minN-Boc-m-phenylenediamine >=98.0% (HPLC)1,1-Dimethylethyl (3-aminophenyl)carbamate

SCHEMBL656043N-(tert-Butoxycarbonyl)-1,3-phenylenediaminetert-butyl(3-aminophenyl)carbamateB4222N-(3-aminophenyl)carbamic acid tert butyl ester(3-amino-phenyl)-carbamic acid tert-butyl esterboc-m-phenylenediamineCarbamic acid, (3-aminophenyl)-, 1,1-dimethylethyl ester

데이터베이스 식별자

CAS: 68621-88-5
PubChem CID: 12877220
DTXSID: DTXSID20512150
EC Number: 626-915-0

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 64.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 223

물리화학적 성질

녹는점: 109 · 109-110℃ (dichloromethane )
끓는 점: 295.1 · 295.1±23.0 °C(Predicted)
밀도: 1.152 · 1.152±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: slightly sol. in Methanol
물리적 상태: powder to crystal
산도 계수 (pKa): 13.57 · 13.57±0.70(Predicted)
색상: 흰색에서 회색, 갈색까지
InChI: InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9/h4-7H,12H2,1-3H3,(H,13,14)
InChIKey: IEUIEMIRUXSXCL-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NC1=CC=CC(N)=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

안전 데이터

wgk: 3
HS 번호: 2924297099
risk_code: 22
hazard_code: Xn
F 고인화성물질: 10-23
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도N-Boc-m-phenylenediamine (tert-Butyl-3-aminophenylcarbamate) may be used in the preparation of:5,5′-(propane-2,2-diyl)bis(N-(3-aminophenyl)-4-methyl-3-phenyl-1H-pyrrole-2-carboxamide)ethyl 4-[{3-[(tert-butoxycarbonyl)amino]phenyl}amino]-2-chloropyrimidine-5-carboxylateethyl 4-(3-(tert-butoxycarbonyl)phenylamino)-2-(methylthio)pyrimidine-5-carboxylate