피리올-2-카르복스알데하이드

Pyrrole-2-carboxaldehyde

HCID 13854CAS 1003-29-8
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기본 정보

표준 SMILES
O=Cc1ccc[nH]1
InChIKey
ZSKGQVFRTSEPJT-UHFFFAOYSA-N
분자식
C5H5NO
평균 분자량
95.1 g/mol
단동위원소 질량
95.03711378

개요

Pyrrole-2-carboxaldehyde is a pyrrole carrying a formyl substituent at the 2-position. It is a member of pyrroles and a 1,3-thiazole-2-carbaldehyde.

이름 및 식별자

우선 이름
Pyrrole-2-carboxaldehyde
IUPAC
1H-pyrrole-2-carbaldehyde
현지명
피리올-2-카르복스알데하이드
영어명
Pyrrole-2-carboxaldehyde
분자식
C5H5NO
분자량
95.1

이름 및 동의어

1H-Pyrrole-2-carbaldehydePYRROLE-2-CARBOXALDEHYDE1003-29-82-Formylpyrrole1H-Pyrrole-2-carboxaldehydePyrrole-2-aldehyde2-Pyrrolecarbaldehyde2-PyrrolecarboxaldehydePyrrole-2-carbaldehyde2-Pyrrolylcarboxaldehyde2-PyrrolaldehydeNSC-112885
이름 더 보기
피리올-2-카르복스알데하이드피리올-2-카르복스알데히드피리올-2-카르복스알데하이드(PYRROLE-2-CARBOXALDEHYDE)2-PCA1H-pyrrole-2-carboxyaldehydeLIXI-010
068TSM6S6PCHEBI:59978NSC-66394DTXSID3061392RefChem:177899DTXCID6032512213-705-5254729-95-8

데이터베이스 식별자

CAS
1003-29-8
PubChem CID
13854
DTXSID
DTXSID3061392
ChEMBL
CHEMBL2229658
ChEBI
CHEBI:59978
UNII
068TSM6S6P
EC Number
213-705-5
Nikkaji
J121.849B

물성

구조 계산 물성

XLogP
0.6
극성 표면적
32.9 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
1
회전 가능 결합 수
1
무거운 원자 수
7

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Pyrroles
SpringerMaterials PropertiesChemical shift
LogP · 2건

0.64

0.64

Flavoring AgentsEU Flavoring substances
Boiling Point216.00 to 218.00 °C. @ 760.00 mm Hg
Melting Point50 - 51 °C

물리화학적 성질

녹는점
43 · 43-46 °C(lit.)
끓는 점
217 · 217-219 °C(lit.)
밀도
1.3215 · 1.3215 (rough estimate)
굴절률
1.5939 · 1.5939
인화점
224 °F · 224 °F
저장 조건
2 °C · Store at +2°C to +8°C.

화학적 성질

Yellow Foam

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2.1% (3 of 142) of reports.

Warning

H315 (97.9%): 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 142 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 4건

Chemical: 1H-Pyrrole-2-carboxaldehyde

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 08-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30816

1H-Pyrrole-2-carboxaldehyde: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

안전 데이터

wgk
3
tsca
TSCA listed
HS 번호
29339990
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36-24/25-37/39

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Uses · 2건

A flavoring agent that naturally occurs in almonds, asparagus, coffee, malt, and tea; [ExPub: EFSA]

Use as a flavoring agent no longer supported by industry as of 2013; [EFSA]

General Manufacturing Information1H-Pyrrole-2-carboxaldehyde: ACTIVE

응용 분야

용도Pyrrole-2-carboxaldehyde (cas# 1003-29-8) is a compound useful in organic synthesis.

상·하류 제품 정보

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

추가 설명

정의ChEBI: A pyrrole carrying a formyl substituent at the 2-position.

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