Isonitrosoacetone

HCID 6399095CAS 17280-41-0

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기본 정보

표준 SMILES: CC(=O)/C=N/O
InChIKey: OVGLVOLWBBGQHS-DUXPYHPUSA-N
분자식: C3H5NO2
평균 분자량: 87.08 g/mol

개요

an acetylcholinesterase reactivator

이름 및 식별자

우선 이름: Isonitrosoacetone
IUPAC: (1E)-1-hydroxyiminopropan-2-one
영어명: Propanal, 2-oxo-, 1-oxime, (1E)-
분자식: C3H5NO2
분자량: 87.08

이름 및 동의어

IsonitrosoacetoneMonoisonitrosoacetonePYRUVALDOXIMEPropanone 1-oximeMethylglyoxal aldoximePyruvaldehyde, 1-oximeMonoizonitrozoacetoneMINAPyruvaldehydoximPyruvaldehyde, aldoximeMINA cpd2-Propanone, 1-(hydroxyimino)-

이름 더 보기

(1E)-1-Hydroxyiminopropan-2-one

Pyruvaldehyde, 1-oxime, (E)-Propanal, 2-oxo-, 1-oxime, (1E)-U32V8CLT4WNSC-53172RefChem:149591206-184-0306-44-52-oxopropanal oxime

데이터베이스 식별자

CAS: 17280-41-0、306-44-5、31915-82-9
PubChem CID: 6399095
ChEMBL: CHEMBL17940
UNII: U32V8CLT4W
EC Number: 206-184-0、628-911-4
Nikkaji: J1.495.393K、J2.574G

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 49.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 6
형식 전하: 0
복잡도: 76.9

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Oximes

SpringerMaterials PropertiesSchoenflies notation

Vapor Pressure0.2 [mmHg]

Physical DescriptionSolid; [Merck Index]

물리화학적 성질

녹는점: 68 · 68-69 °C
끓는 점: 193 · 193.0±23.0 °C(Predicted)
밀도: 1.1 · 1.10±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 8.7 · 8.70±0.40(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H315 (100%): 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

유해성 정보

Regulatory InformationPropanal, 2-oxo-, 1-oxime: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses degenerative changes to brain, coma, and dyspnea in inhalation lethal-concentration studies of rats; Causes convulsions in oral lethal-dose studies of rats; [RTECS]

Hazard Classes and Categories · 2건

Skin Irrit. 2 (100%)

Acute Tox. 3 (100%)