tert-Butyl Dimethylphosphonoacetate

HCID 4564495CAS 62327-21-3

기본 정보

표준 SMILES: COP(=O)(CC(=O)OC(C)(C)C)OC
InChIKey: SAZYDWOWLRDDRQ-UHFFFAOYSA-N
분자식: C8H17O5P
평균 분자량: 224.19 g/mol
단동위원소 질량: 224.08136027

이름 및 식별자

우선 이름: tert-Butyl Dimethylphosphonoacetate
IUPAC: tert-butyl 2-dimethoxyphosphorylacetate
영어명: tert-Butyl 2-(dimethoxyphosphoryl)acetate
분자식: C8H17O5P
분자량: 224.19

이름 및 동의어

tert-butyl dimethylphosphonoacetateRefChem:894657629-650-962327-21-3tert-Butyl 2-(dimethoxyphosphoryl)acetatetert-Butyl O,O-dimethylphosphonoacetatetert-Butyl P,P-dimethylphosphonoacetateTert-butyl 2-dimethoxyphosphorylacetateMFCD00042939Tert-butyl (dimethoxyphosphoryl)acetateSCHEMBL421908tert-butyldimethylphosphonoacetate

이름 더 보기

MRIO-005P,P-dimethyLEthephon Impurity 26Dimethyl (Boc-methyl)phosphonateTert-butyl dimethylphosphonoactatetert-Butyl 2-(dimethoxyphosphoryl)

DTXSID00404307AKOS015900253CS-W019393SY045276dimethylphosphonoacetic acid tert-butyl esterBCP24437Acetic acid, (dimethoxyphosphinyl)-, 1,1-dimethylethyl estert-Butyl dimethylphosphonoacetate

데이터베이스 식별자

CAS: 62327-21-3
PubChem CID: 4564495
DTXSID: DTXSID00404307
EC Number: 629-650-9
Nikkaji: J1.225.500D

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 61.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 14
형식 전하: 0
복잡도: 235

물리화학적 성질

끓는 점: 86 · 86-87 °C0.02 mm Hg(lit.)
밀도: 1.131 g/mL · 1.131 g/mL at 20 °C(lit.)
굴절률: 20 · n20/D 1.434
인화점: 110 · 110 ºC
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
BRN: 4861886 · 4861886
InChI: InChI=1S/C8H17O5P/c1-8(2,3)13-7(9)6-14(10,11-4)12-5/h6H2,1-5H3
InChIKey: SAZYDWOWLRDDRQ-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)CP(OC)(OC)=O

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 3 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
HS 번호: 2931.39.0030
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
F 고인화성물질: 9-23
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도Reactant for:Preparation of phosphonate terminated PPH dendrimers as anti-HIV-1 agentsPreparation of monodehydro diketopiperazines from ketoacyl amino acid amides via acid-catalyzed cyclizationPreparation of α,β-unsaturated esters for use in the guanidine-catalyzed oxa-Michael additionPreparation of myxopyronin B and desmethyl myxopyronin B analogs, with antibacterial activity and inhibitory activity against bacterial RNA polymeraseAllylation and subsequent ring-closing metathesis in presence of Grubbs′ catalyst or intramolecular rhodium-catalyzed cyclopropanation reactions