CAS 40665-94-9 Dimethyl 3-(3-chlorophenoxy)-2-oxopropylphosphonate (HCID 3566446)

기본 정보

CAS: 40665-94-9
표준 SMILES: COP(=O)(CC(=O)COc1cccc(Cl)c1)OC
InChIKey: ZNPUZMPUXAFKQZ-UHFFFAOYSA-N
분자식: C11H14ClO5P
평균 분자량: 292.65 g/mol
단동위원소 질량: 292.02673786

이름 및 식별자

우선 이름: Dimethyl 3-(3-chlorophenoxy)-2-oxopropylphosphonate
IUPAC: 1-(3-chlorophenoxy)-3-dimethoxyphosphorylpropan-2-one
현지명: 디메틸3-(3-클로로페녹시)-2-옥소프로필포스포네이트
영어명: Dimethyl 3-(3-chlorophenoxy)-2-oxopropylphosphonate
분자식: C11H14ClO5P
분자량: 292.65

이름 및 동의어

40665-94-9Dimethyl 3-(3-chlorophenoxy)-2-oxopropylphosphonateDTXSID70393719RefChem:338558DTXCID20344579620-947-9Dimethyl (3-(3-chlorophenoxy)-2-oxopropyl)phosphonate1-(3-chlorophenoxy)-3-dimethoxyphosphorylpropan-2-onedimethyl [3-(3-chlorophenoxy)-2-oxopropyl]phosphonateMFCD00800277Phosphonic acid, [3-(3-chlorophenoxy)-2-oxopropyl]-, dimethyl esterDimethyl[3-(3-chlorophenoxy)-2-oxoprop-1-yl]phosphonate

이름 더 보기

디메틸3-(3-클로로페녹시)-2-옥소프로필포스포네이트Dimethyl (3-(3-chlorophenoxy)-2-oxopropyl)[2-Oxo-3-(3-chloro-phenoxy)-propyl]-phosphonic3-(3-Chlorophenoxy)-2-oxopropyl dimethyl phosphateDimethyl[2-Oxo-3-(3-Chloro-Phenoxy)-Propyl]PhosphonateDimethyl 3-(3-chlorophenoxy)-2-oxopropylphosphonate (N-6)Dimethyl 3-(3-chlorophenoxy)-2-oxopropylphosphonate, 98 %

C11H14ClO5PSCHEMBL62970691-(3-chlorophenoxy)-3-dimethoxyphosphoryl-propan-2-oneDimethyl [3-(3-chlorophenoxy)-2-oxoprop-1-yl]phosphonate3-(m-Chlorophenoxy)-2-oxopropylphosphonic acid dimethyl esterAKOS015891032AC-29280BP-12995

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 61.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 7
무거운 원자 수: 18
형식 전하: 0
복잡도: 315

물리화학적 성질

녹는점: 77 · 77-78 °C
끓는 점: 400.1 · 400.1±30.0 °C(Predicted)
밀도: 1.298 · 1.298±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
InChI: InChI=1S/C11H14ClO5P/c1-15-18(14,16-2)8-10(13)7-17-11-5-3-4-9(12)6-11/h3-6H,7-8H2,1-2H3
InChIKey: ZNPUZMPUXAFKQZ-UHFFFAOYSA-N
SMILES: P(CC(=O)COC1=CC=CC(Cl)=C1)(=O)(OC)OC

안전 및 규제

GHS 분류

GHS Classification · 4건

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 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36

화학 및 산업

응용 분야

용도Dimethyl 3-(3-Chlorophenoxy)-2-oxopropylphosphonate is an intermediate used in the synthesis of (+)-cloprostenol and α-pentanorbenzo analogs of prostaglandins.