CAS 703-82-2 6-Chloro-1H-indole-3-carboxaldehyde (HCID 12614669)

기본 정보

CAS: 703-82-2
표준 SMILES: O=Cc1c[nH]c2cc(Cl)ccc12
InChIKey: CTNIXLBHXMSZKL-UHFFFAOYSA-N
분자식: C9H6ClNO
평균 분자량: 179.6 g/mol
단동위원소 질량: 179.0137915

이름 및 식별자

우선 이름: 6-Chloro-1H-indole-3-carboxaldehyde
IUPAC: 6-chloro-1H-indole-3-carbaldehyde
현지명: 6-클로로인돌-3-카르복스알데히드
영어명: 6-Chloroindole-3-carboxaldehyde
분자식: C9H6ClNO
분자량: 179.6

이름 및 동의어

6-chloro-1H-indole-3-carbaldehyde6-chloro-1H-indole-3-carboxaldehydeDTXSID80504410RefChem:104370DTXCID70455220688-423-2703-82-26-Chloroindole-3-carboxaldehydeMFCD06657152C9H6ClNO1H-Indole-3-carboxaldehyde, 6-chloro-6-CHLORO-3-FORMYLINDOLE

이름 더 보기

6-클로로인돌-3-카르복스알데히드Tropisetron Impurity 276-Chloro-3-formyl-1H-indole6-fluoroindole-3-carboxaldhyde6-chloroindole-3-carboxaladehyde6-CHLOROINDOLE-3-CARBOXALDEHYDE 98%

6-chloroindole-3-carbaldehyde6-Chloro Indole-3-Carbaldehyde6-Chloro-3-indolecarboxaldehydeSCHEMBL6395906-Chloro-3-indolecarboxaldehydCHEMBL3622752SCHEMBL27727436SCHEMBL29958078

데이터베이스 식별자

CAS: 703-82-2
PubChem CID: 12614669
DTXSID: DTXSID80504410
ChEMBL: CHEMBL3622752
ChEBI: CHEBI:222760
EC Number: 688-423-2

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 32.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 185

물리화학적 성질

녹는점: 2 · 2-3 °C
끓는 점: 373.4 · 373.4±22.0 °C(Predicted)
밀도: 1.431 · 1.431±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C, stored under nitrogen
산도 계수 (pKa): 14.6 · 14.60±0.30(Predicted)
물리적 상태: 가루
색상: 옅은 갈색
수용성: 물에 약간 용해됨
InChI: 1S/C9H6ClNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-5,11H
InChIKey: CTNIXLBHXMSZKL-UHFFFAOYSA-N
SMILES: ClC1=CC2=C(C(C=O)=CN2)C=C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): 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 4 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 CategoriesAcute Tox. 4 (75%)；Skin Irrit. 2 (75%)；Eye Irrit. 2 (75%)；STOT SE 3 (75%)

안전 데이터

HS 번호: 2933998090
hazard_code: Xi
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도6-Chloroindole-3-carboxaldehyde can react with dimethyldisulfane to get 6-chloro-(3-thiomethyl)-indole.

상·하류 제품 정보

상류 원료

공급사100 곳

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