피리올-2-카르복스알데하이드
Pyrrole-2-carboxaldehyde
기본 정보
- CAS
1003-29-8- 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
- 형식 전하
- 0
- 복잡도
- 72.5
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Pyrroles
SpringerMaterials PropertiesChemical shift
LogP
0.64
0.64
Flavoring AgentsEU Flavoring substances
Boiling Point216.00 to 218.00 °C. @ 760.00 mm Hg
Melting Point50 - 51 °C
Vapor Pressure0.32 [mmHg]
Physical Description
Light yellow crystalline solid; [Sigma-Aldrich MSDS]
Solid
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
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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
- 기존화학 물질
- KE-29974
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
Uses
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.
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