1-(3-chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one

HCID 1810419

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 62780-89-6
표준 SMILES: O=c1[nH]c2ccccc2n1CCCCl
InChIKey: GUMPYDGUYXOYML-UHFFFAOYSA-N
분자식: C10H11ClN2O
평균 분자량: 210.66 g/mol
단동위원소 질량: 210.05599065

이름 및 식별자

우선 이름: 1-(3-chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one
IUPAC: 3-(3-chloropropyl)-1H-benzimidazol-2-one
영어명: 1-(3-Chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one
분자식: C10H11ClN2O
분자량: 210.66

이름 및 동의어

62780-89-61-(3-Chloropropyl)-1,3-dihydro-2H-benzimidazol-2-oneEINECS 263-731-6DTXSID90211845RefChem:74319DTXCID20134336263-731-61-(3-Chloropropyl)-1H-benzo[d]imidazol-2(3H)-one3-(3-chloropropyl)-1H-benzimidazol-2-oneDomperidone Impurity 10MFCD000448961-(3-Chloropropyl)-1,3-Dihydro-2H-Benzimidazole-2-One

이름 더 보기

balancemainlybromo1-(3-Chloropropyl)-1,3-dihydro-1H-benzimidazol-2-one1-(3-Chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one, balance mainly bromo-derivative, ca. 90%ca90%Domperidone int1Domperidone (RC-2)TIMTEC-BB SBB003442Domperidone Impurity 9Domperidone Impurity 1Domperidone impurity G

1-(3-chloropropyl)-2,3-dihydro-1H-1,3-benzodiazol-2-oneChemDiv2_000053HMS1369C093-(3-chloropropyl)-2,3-dihydro-1h-benzimidazole-2-oneEU-0066726EN300-176372H-Benzimidazol-2-one, 1-(3-chloropropyl)-1,3-dihydro-1-(3-Chloropropyl)-1,3-dihydrobenzimidazol-2-one (>85%)

데이터베이스 식별자

CAS: 62780-89-6
PubChem CID: 1810419
DTXSID: DTXSID90211845
EC Number: 263-731-6
Nikkaji: J307.132D

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 32.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 222

물리화학적 성질

녹는점: 115 · 115-125 °C
밀도: 1.2798 · 1.2798 (rough estimate)
증기압: 0.017 Pa · 0.017Pa at 25℃
굴절률: 1.533 · 1.5330 (estimate)
저장 조건: -20 °C · -20°C Freezer
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 12.11 · 12.11±0.30(Predicted)
물리적 상태: 가루
색상: 흰색에서 약간 베이지색
수용성: 210 mg/L · 210mg/L(20℃)
InChI: InChI=1S/C10H11ClN2O/c11-6-3-7-13-9-5-2-1-4-8(9)12-10(13)14/h1-2,4-5H,3,6-7H2,(H,12,14)
InChIKey: GUMPYDGUYXOYML-UHFFFAOYSA-N
SMILES: C1(=O)N(CCCCl)C2=CC=CC=C2N1
LogP: 2.2 at · 2.2 at 20℃

화학적 성질

1-(3-Chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one is WHITE TO SLIGHTLY BEIGE POWDER

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, 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 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 12-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/17268

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 29339980
risk_code: 22-41-37/38-25
hazard_code: Xn,T
safety_code: 38-28A-45-39-26
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3Muta. 2Skin Sens. 1BSTOT RE 2
스토리지 클래스: 13 - Non Combustible Solids