기본 정보
- 표준 SMILES
O=CC(=O)c1ccccc1- InChIKey
OJUGVDODNPJEEC-UHFFFAOYSA-N- 분자식
- C8H6O2
- 평균 분자량
- 134.13 g/mol
- 단동위원소 질량
- 134.03677943
이름 및 식별자
- 우선 이름
- Phenylglyoxal
- IUPAC
- 2-oxo-2-phenylacetaldehyde
- 현지명
- 페닐글리옥살
- 영어명
- Phenylglyoxal
- 분자식
- C8H6O2
- 분자량
- 134.13
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
1074-12-0- PubChem CID
- 14090
- DTXSID
DTXSID8025888- ChEMBL
CHEMBL233632- ChEBI
CHEBI:88868- UNII
- N45G3015PA
- EC Number
- 214-036-1
- Nikkaji
- J95.649J
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 34.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 134
물리화학적 성질
- 녹는점
- 76 °C · ~76 °C
- 끓는 점
- 142 °C/125mmHg · 142°C/125mmHg
- 밀도
- 1.133 · 1.133±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 물리적 상태
- solid
- BRN
- 1854721 · 1854721
- InChI
- InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H
- InChIKey
- OJUGVDODNPJEEC-UHFFFAOYSA-N
- SMILES
- C1(=CC=CC=C1)C(=O)C=O
화학적 성질
white to light yellow powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (95.1%): 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 (97.6%): 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 41 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
안전 데이터
- wgk
- 3
- rtecs
- MD3260000
- HS 번호
- 29122900
- risk_code
- 22-36/37/38-41
- hazard_code
- Xn
- safety_code
- 22-26-36-39
- 기존화학 물질
- KE-28377
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
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