2-클로로-1H-인돌-3-카발데하이드

2-chloro-1H-indole-3-carbaldehyde

HCID 314791CAS 5059-30-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=Cc1c(Cl)[nH]c2ccccc12
InChIKey: XYSSNBNFOBVMAU-UHFFFAOYSA-N
분자식: C9H6ClNO
평균 분자량: 179.6 g/mol
단동위원소 질량: 179.0137915

이름 및 식별자

우선 이름: 2-chloro-1H-indole-3-carbaldehyde
IUPAC: 2-chloro-1H-indole-3-carbaldehyde
현지명: 2-클로로-1H-인돌-3-카발데하이드
영어명: 2-Chloro-1H-indole-3-carbaldehyde
분자식: C9H6ClNO
분자량: 179.6

이름 및 동의어

2-chloro-1H-indole-3-carbaldehydeDTXSID90310948RefChem:468534DTXCID90262074641-165-45059-30-32-Chloro-indole-3-carbaldehyde2-CHLOROINDOLE-3-CARBOXALDEHYDE2-chloroindole-3-carbaldehyde2-chloro-1h-indole-3-carboxaldehydeMFCD001116202-Chloro-3-formyl-1H-indole

이름 더 보기

2-클로로-1H-인돌-3-카발데하이드2-Chloroindole-3-carboxaldehyde,97%2-Chloroindole-3-carboxaldehyde, 97%

1H-INDOLE-3-CARBOXALDEHYDE, 2-CHLORO-NSC2345222-chloro-3-formylindolSCHEMBL1093112RARECHEM AK ML 0105SCHEMBL299537092-chloroindole -3-carboxaldehydeXYSSNBNFOBVMAU-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 5059-30-3
PubChem CID: 314791
DTXSID: DTXSID90310948
EC Number: 641-165-4
Nikkaji: J387.072C

물성

구조 계산 물성

XLogP: 2.5
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: 212 ℃ · ca 212℃
끓는 점: 364.7 · 364.7±22.0 °C(Predicted)
밀도: 1.431 · 1.431±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 13.9 · 13.90±0.30(Predicted)
물리적 상태: 고체
색상: 노란색에서 갈색으로
수용성: 물에 약간 용해됩니다.
InChI: InChI=1S/C9H6ClNO/c10-9-7(5-12)6-3-1-2-4-8(6)11-9/h1-5,11H
InChIKey: XYSSNBNFOBVMAU-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C(C=O)=C1Cl

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (25%): 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 4 reports by companies from 4 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 (25%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

HS 번호: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 1건

용도It is used as pharmaceutical intermediates. It is used in the synthesis of indole phytoalexin cyclobrassinon. And also in unprecedented chemical structure and biomimetic synthesis of erucalexin, a phytoalexin from the wild crucifer Erucastrum gallicum.