CAS 13745-86-3 11-Chlorodibenzo(b,f)(1,4)thiazepine (HCID 10586481)

기본 정보

CAS: 13745-86-3
표준 SMILES: ClC1=Nc2ccccc2Sc2ccccc21
InChIKey: ZFOZNNFYECYUQB-UHFFFAOYSA-N
분자식: C13H8ClNS
평균 분자량: 245.73 g/mol
단동위원소 질량: 245.0065981

이름 및 식별자

우선 이름: 11-Chlorodibenzo(b,f)(1,4)thiazepine
IUPAC: 6-chlorobenzo[b][1,4]benzothiazepine
현지명: 11-클로로-디벤조[b,f][1,4]티아제핀
영어명: 11-Chloro-dibenzo[b,f][1,4]thiazepine
분자식: C13H8ClNS
분자량: 245.73

이름 및 동의어

13745-86-311-Chlorodibenzo[b,f][1,4]thiazepineDibenzo[b,f][1,4]thiazepine, 11-chloro-GKL3VNL5B711-Chlorodibenzo(b,f)(1,4)thiazepineDibenzo(b,f)(1,4)thiazepine, 11-chloro-RefChem:1057340604-020-611-chloro-dibenzo[b,f][1,4]thiazepine6-chlorobenzo[b][1,4]benzothiazepineMFCD07782128Quetiapine Impurity 32

이름 더 보기

11-클로로-디벤조[b,f][1,4]티아제핀Quetiapine Impurity 46Quetiapine 11 Chloro ImpurityDibenzo-11-chloro[b,f][1,4]thiazepine11-cholro-dibanzo(b,f)[1,4]thiazepine11-CHLORODIBENZO[B,F]-[1,4]THIAZEPINEQuetiapine IMpurity F(Quetiapine IMpurity 2)

Quetiapine DBTC ImpuritySCHEMBL8470MLS004820230DTXSID70442155ZFOZNNFYECYUQB-UHFFFAOYSA-NAKOS015901404AC-5342CS-W005837

데이터베이스 식별자

CAS: 13745-86-3
PubChem CID: 10586481
DTXSID: DTXSID70442155
UNII: GKL3VNL5B7
EC Number: 604-020-6
Nikkaji: J2.782.052B

물성

구조 계산 물성

XLogP: 4.2
극성 표면적: 37.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 16
형식 전하: 0
복잡도: 292

물리화학적 성질

저장 조건: -20 °C · Inert atmosphere,Store in freezer, under -20°C
InChI: InChI=1S/C13H8ClNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h1-8H
InChIKey: ZFOZNNFYECYUQB-UHFFFAOYSA-N
SMILES: S1C2=CC=CC=C2C(Cl)=NC2=CC=CC=C12

화학적 성질

Pale-Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 1 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.