1-(페닐설포닐)인돌

1-(Phenylsulfonyl)-1H-indole

HCID 315017CAS 40899-71-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=S(=O)(c1ccccc1)n1ccc2ccccc21
InChIKey: VDWLCYCWLIKWBV-UHFFFAOYSA-N
분자식: C14H11NO2S
평균 분자량: 257.31 g/mol
단동위원소 질량: 257.05104977

이름 및 식별자

우선 이름: 1-(Phenylsulfonyl)-1H-indole
IUPAC: 1-(benzenesulfonyl)indole
현지명: 1-(페닐설포닐)인돌
영어명: 1-(PHENYLSULFONYL)INDOLE
분자식: C14H11NO2S
분자량: 257.31

이름 및 동의어

1-(Phenylsulfonyl)-1H-indoleRefChem:428283642-614-740899-71-61-(Phenylsulfonyl)indole1-(benzenesulfonyl)indole1-(benzenesulfonyl)-1H-indoleMFCD001343181-phenylsulfonyl-1H-indoleC14H11NO2S1-phenylsulfonylindole1-Benzenesulfonyl-1H-indole

이름 더 보기

1-(페닐설포닐)인돌1-(페닐알포닐)인돌NSC 683530NSC 2370401-BENZENESULPHONYLINDOLE1-(PHENYLSULPHONYL)INDOLE1-(Phenylsulfonyl)indole 98%

CHEMBL82224NSC683530N-PhenylsulfonylindoleNSC237040(phenylsulfonyl)indoleL-PhenylsulfonylindoleN-phenylsulfonyl indole1-Phenylsulfonyl-indole

데이터베이스 식별자

CAS: 40899-71-6
PubChem CID: 315017
DTXSID: DTXSID60311068
ChEMBL: CHEMBL82224
ChEBI: CHEBI:121042
EC Number: 642-614-7
Nikkaji: J275.219K

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 47.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 18
형식 전하: 0
복잡도: 381

물리화학적 성질

녹는점: 78 · 78-80 °C(lit.)
끓는 점: 192 °C · 192°C 3mm
밀도: 1.26 · 1.26±0.1 g/cm3(Predicted)
인화점: 192 °C/3mm · 192°C/3mm
저장 조건: Sealed in dry,Room Temperature
BRN: 1286712 · 1286712
InChI: InChI=1S/C14H11NO2S/c16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15/h1-11H
InChIKey: VDWLCYCWLIKWBV-UHFFFAOYSA-N
SMILES: N1(S(C2=CC=CC=C2)(=O)=O)C2=C(C=CC=C2)C=C1

화학적 성질

Off-white to pink crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (66.7%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-37/39-26
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Reactant for preparation of:Antiplasmodial agentsAntifungal agentsAnti HIV-1 agentsAgonists of the histamine H4 receptorAntibacterial agentsCamalexin analogsCDK inhibitors and cytotoxic agentsHistone Deacetylase inhibitors