4-(TERT-부톡시카르보니아미노)아닐린

tert-Butyl (4-aminophenyl)carbamate

HCID 688611CAS 71026-66-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)OC(=O)Nc1ccc(N)cc1
InChIKey: WIVYTYZCVWHWSH-UHFFFAOYSA-N
분자식: C11H16N2O2
평균 분자량: 208.26 g/mol
단동위원소 질량: 208.12117775

이름 및 식별자

우선 이름: tert-Butyl (4-aminophenyl)carbamate
IUPAC: tert-butyl N-(4-aminophenyl)carbamate
현지명: 4-(TERT-부톡시카르보니아미노)아닐린
영어명: 4-(tert-Butoxycarbonylamino)aniline
분자식: C11H16N2O2
분자량: 208.26

이름 및 동의어

71026-66-9tert-Butyl (4-aminophenyl)carbamateEINECS 275-132-7DTXSID90991332RefChem:188180DTXCID201418416275-132-7N-Boc-p-phenylenediamine4-(tert-Butoxycarbonylamino)anilinetert-butyl N-(4-aminophenyl)carbamatetert-butyl 4-aminophenylcarbamateN-Boc-1,4-phenylenediamine

이름 더 보기

4-(TERT-부톡시카르보니아미노)아닐린BOC-1,4-PHENYLENEDIAMINEN-BOC-p-phenylenediamine,97%TERT-BUTYL-4-AMINOPHENYLCARBAMATEert-Butyl (4-aminophenyl)carbamate

MFCD00043022N-BOC-1,4-PHENYLENE DIAMINE4-(T-BUTYLOXYCARBONYLAMINO)ANILINEN-Boc-benzene-1,4-diamine(4-AMINO-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER4-(Boc-amino)anilineCARBAMIC ACID, (4-AMINOPHENYL)-, 1,1-DIMETHYLETHYL ESTERCarbamic acid, N-(4-aminophenyl)-, 1,1-dimethylethyl ester

데이터베이스 식별자

CAS: 71026-66-9
PubChem CID: 688611
DTXSID: DTXSID90991332
EC Number: 275-132-7
Nikkaji: J308.686K

물성

구조 계산 물성

XLogP: 1.5
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: 215

물리화학적 성질

녹는점: 113 · 113-115 °C
끓는 점: 295.4 · 295.4±23.0 °C(Predicted)
밀도: 1.152 · 1.152±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 13.49 · 13.49±0.70(Predicted)
색상: White to Light yellow to Light orange
BRN: 2969618 · 2969618
InChI: InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h4-7H,12H2,1-3H3,(H,13,14)
InChIKey: WIVYTYZCVWHWSH-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NC1=CC=C(N)C=C1

화학적 성질

Beige to brownish crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (83.3%)

안전 데이터

wgk: 3
ridadr: UN 3077 9/PG 3
HS 번호: 29242990
risk_code: 22-43-50/53
hazard_code: Xn,N
safety_code: 36/37-60-61
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 OralSkin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도N-Boc-p-phenylenediamine can be used as:A reactant to prepare perylene monoimide-based dyes for dye-sensitized solar cell applications.A starting material to synthesize covalent organic frameworks, which are used as proton exchange membranes for hydrogen fuel cell applications.A reactant in the synthesis of bestatin derived hydroxamic acids as potent pan-HDAC inhibitors.