1-(페닐설포닐)피롤

1-Phenylsulfonylpyrrole

HCID 140146CAS 16851-82-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=S(=O)(c1ccccc1)n1cccc1
InChIKey: PPPXRIUHKCOOMU-UHFFFAOYSA-N
분자식: C10H9NO2S
평균 분자량: 207.25 g/mol
단동위원소 질량: 207.03539953

이름 및 식별자

우선 이름: 1-Phenylsulfonylpyrrole
IUPAC: 1-(benzenesulfonyl)pyrrole
현지명: 1-(페닐설포닐)피롤
영어명: 1-(Phenylsulfonyl)pyrrole
분자식: C10H9NO2S
분자량: 207.25

이름 및 동의어

1-PhenylsulfonylpyrroleRefChem:435752623-685-31-(Phenylsulfonyl)pyrrole16851-82-41-(Phenylsulfonyl)-1H-pyrrole1-(benzenesulfonyl)pyrrole1H-Pyrrole, 1-(phenylsulfonyl)-N-BenzenesulphonylpyrroleN-BENZENESULFONYLPYRROLEMFCD000677391-(benzenesulfonyl)-1H-pyrrole

이름 더 보기

1-(페닐설포닐)피롤1-(페닐설폰일)피롤1-(페닐술포닐)피롤NSC 102019BUTTPARK 95\50-50Phenyl 1-Pyrrolyl Sulfone1-(PHENYLSULPHONYL)PYRROLE

1-Benzenesulfonyl-1H-pyrrolen-phenylsulfonylpyrroleUNII-VR7W226HWCVR7W226HWCCHEMBL4492561-(phenylsulphonyl)-1H-pyrroleBDBM50266635NSC-102019

데이터베이스 식별자

CAS: 16851-82-4
PubChem CID: 140146
DTXSID: DTXSID20168575
ChEMBL: CHEMBL449256
UNII: VR7W226HWC
EC Number: 623-685-3
Nikkaji: J374.993B

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 47.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 269

물리화학적 성질

녹는점: 88 · 88-91 °C (lit.)
끓는 점: 368.9 · 368.9±25.0 °C(Predicted)
밀도: 1.2784 · 1.2784 (rough estimate)
굴절률: 1.525 · 1.5250 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: 결정 또는 결정성 분말
산도 계수 (pKa): -8.5 · -8.50±0.70(Predicted)
색상: 베이지부터 연한 브라운까지
BRN: 1619427 · 1619427
InChI: InChI=1S/C10H9NO2S/c12-14(13,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-9H
InChIKey: PPPXRIUHKCOOMU-UHFFFAOYSA-N
SMILES: N1(S(C2=CC=CC=C2)(=O)=O)C=CC=C1

화학적 성질

beige to light brown crystals or cryst. powder

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)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Cease Manufacture Update: 05-06-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/7799

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29350090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도1-(Phenylsulfonyl)pyrrole (1-phenylsulfonyl-1H-pyrrole) may be used in the synthesis of 1-(phenylsulfonyl)pyrrole-2-boronic acid, via lithiation of 1-(phenylsulfonyl)-pyrrole. It may be used for the synthesis of 1-phenylsulfonyl-1H-pyrrole-3-sulfonyl chloride derivatives, which affords sulfonamide derivatives by reaction with nitrogen nucleophiles.

일반 설명1-(Phenylsulfonyl)pyrrole is a heterocyclic building block. 1-(Phenylsulfonyl) group serves as N-blocking and directing group in various organic syntheses.