4,6-Dichloro-1H-indole-2-carboxylic acid

HCID 127988CAS 101861-63-6

기본 정보

표준 SMILES: O=C(O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIKey: DHXISZKSSIWRLH-UHFFFAOYSA-N
분자식: C9H5Cl2NO2
평균 분자량: 230.04 g/mol
단동위원소 질량: 228.96973376

이름 및 식별자

우선 이름: 4,6-Dichloro-1H-indole-2-carboxylic acid
IUPAC: 4,6-dichloro-1H-indole-2-carboxylic acid

이름 및 동의어

101861-63-64,6-dichloro-1H-indole-2-carboxylic acidDTXSID80144299RefChem:507951DTXCID5066790675-892-34,6-Dichloroindole-2-carboxylic acidMFCD002098703-Dccip1H-Indole-2-carboxylic acid, 4,6-dichloro-CHEMBL301556KBio2_007460

이름 더 보기

Spectrum_0018223-(4,6-Dichloro-2-carboxyindol-3-yl)propionic acidIndole-2-carboxylic acid, 4,6-dichloro-1H-Indole-2-carboxylicacid, 4,6-dichloro-4,6-Dichlor-indol-2-carbonsaeure4,6-Dichloroindole-2-carboxylicAcid4,6-Dicloroindole-2-carboxylic acidSpecPlus_000800

데이터베이스 식별자

CAS: 101861-63-6
PubChem CID: 127988
DTXSID: DTXSID80144299
ChEMBL: CHEMBL301556
UNII: M98WVG55FZ
EC Number: 675-892-3

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 53.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 249

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.