Carbonic acid, 1,1-dimethylethyl phenyl ester

HCID 81113CAS 6627-89-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)OC(=O)Oc1ccccc1
InChIKey: UXWVQHXKKOGTSY-UHFFFAOYSA-N
분자식: C11H14O3
평균 분자량: 194.23 g/mol
단동위원소 질량: 194.09429431

개요

structure in first source

이름 및 식별자

우선 이름: Carbonic acid, 1,1-dimethylethyl phenyl ester
IUPAC: tert-butyl phenyl carbonate
영어명: tert-Butyl phenyl carbonate
분자식: C11H14O3
분자량: 194.23

이름 및 동의어

tert-Butyl phenyl carbonate6627-89-0Carbonic acid, 1,1-dimethylethyl phenyl esterDP3JXG8MSNNSC-60248DTXSID90216471RefChem:188220DTXCID90138962229-601-8t-Butyl phenyl carbonatetert-ButylphenylcarbonateMFCD00008804

이름 더 보기

BUTTPARK 52\11-34tart-Butylphenyl carbonate(2-tert-butylphenyl) carbonate(tert-Butoxycarbonyloxy)benzenetert-Butyl phenyl carbonate 98%tert-Butyl Phenyl Carbonate >

EINECS 229-601-8UXWVQHXKKOGTSY-UHFFFAOYSA-tert-Butyl phenyl carbonate, 98%CS-W010657AC-6298SY012265B3590ert-Butyl phenyl carbonate

데이터베이스 식별자

CAS: 6627-89-0
PubChem CID: 81113
DTXSID: DTXSID90216471
UNII: DP3JXG8MSN
EC Number: 229-601-8
Nikkaji: J149.825H

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 35.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 187

실험 및 물리화학적 성질

LogP3.02

물리화학적 성질

끓는 점: 83 °C/0.6 · 83 °C/0.6 mmHg (lit.)
밀도: 1.05 g/mL · 1.05 g/mL at 20 °C (lit.)
굴절률: 20 · n20/D 1.480
인화점: 214 °F · 214 °F
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름(약간 용해됨)
물리적 상태: 액체 또는 저융점 고체
색상: 무색의
수용성: 물에 약간 용해됩니다.
BRN: 2361602 · 2361602
InChI: 1S/C11H14O3/c1-11(2,3)14-10(12)13-9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKey: UXWVQHXKKOGTSY-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)Oc1ccccc1
NIST: 1 · Carbonic acid 1,1-dimethylethyl ester(6627-89-0)

화학적 성질

Clear light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

wgk: 3
HS 번호: 29209090
safety_code: 23-24/25
F 고인화성물질: 21
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도tert-Butyl phenyl carbonate is used in determination of octanol-water partition coefficients by microemulsion electrokinetic chromatography. It is also used in the synthesis of 2-nitroindoles and as a reagent for mono-Boc protection of α,ω-diamines.