비스(2,2,2-트리플루오로에틸)(메트록시카르보닐메틸)포스포네이트

Nsc 634137

HCID 184894CAS 88738-78-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIKey: PVSJXEDBEXYLML-UHFFFAOYSA-N
분자식: C7H9F6O5P
평균 분자량: 318.11 g/mol
단동위원소 질량: 318.00917935

이름 및 식별자

우선 이름: Nsc 634137
IUPAC: methyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetate
현지명: 비스(2,2,2-트리플루오로에틸)(메트록시카르보닐메틸)포스포네이트
영어명: BIS(2,2,2-TRIFLUOROETHYL) (METHOXYCARBONYLMETHYL)PHOSPHONATE
분자식: C7H9F6O5P
분자량: 318.11

이름 및 동의어

88738-78-7Bis(2,2,2-trifluoroethyl) (methoxycarbonylmethyl)phosphonateNSC 634137DTXSID60237279RefChem:854794DTXCID10159770629-171-5Methyl 2-(bis(2,2,2-trifluoroethoxy)phosphoryl)acetatemethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]acetateMethyl Bis(2,2,2-trifluoroethyl)phosphonoacetateMFCD00009901Methyl P,P-bis(2,2,2-trifluoroethyl)phosphonoacetate

이름 더 보기

비스(2,2,2-트리플루오로에틸)(메트록시카르보닐메틸)포스포네이트BIS(2,2,2-TRIFLUOROETHYL)PHOSPHONOACETIC ACID METHYL ESTERBIS(2,2,2-TRIFLUOROETHYL) (METHOXYCARBONYLMETHYL)METHYL [BIS(2,2,2-TRIFLUOROETHOXY)PHOSPHINYL]ACETATEMETHYL O,O'-BIS(2,2,2-TRIFLUOROETHYL)PHOSPHONOACETATEMethyl 2-(bis(2,2,2-trifluoroethoxy)-phosphoryl)acetateMethyl P,P-bis(2,2,2-trifluoroethyl)phosphonoacetate 95%Methyl O,O'-bis(2,2,2-trifluoroethyl)phosphonoacetate,90%

Bis(2,2,2-trifluoroethyl)(methoxycarbonylmethyl)phosphonateAcetic acid, [bis(2,2,2-trifluoroethoxy)phosphinyl]-, methyl esterMethyl [bis(2,2,2-trifluoroethoxy)phosphoryl]acetateNSC634137NSC-634137Bis(2,2,2-trifluoroethyl)(methoxycarbonylmethyl) phosphonateMethyl (bis(2,2,2-trifluoroethoxy)phosphinyl)acetateMethyl (bis(2,2,2-trifluoroethoxy)phosphoryl)acetate

데이터베이스 식별자

CAS: 88738-78-7
PubChem CID: 184894
DTXSID: DTXSID60237279
UNII: NL57H7JP5L
EC Number: 629-171-5
Nikkaji: J236.294E

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 61.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 11
회전 가능 결합 수: 7
무거운 원자 수: 19
형식 전하: 0
복잡도: 329

물리화학적 성질

끓는 점: 246.6 · 246.6±40.0 °C(Predicted)
밀도: 1.504 g/mL · 1.504 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.370(lit.)
인화점: 230 °F · >230 °F
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: 액체
Specific Gravity: 1.5 · 1.50
색상: 투명한 오렌지색부터 짙은 오렌지색 갈색까지
BRN: 3594044 · 3594044
InChI: InChI=1S/C7H9F6O5P/c1-16-5(14)2-19(15,17-3-6(8,9)10)18-4-7(11,12)13/h2-4H2,1H3
InChIKey: PVSJXEDBEXYLML-UHFFFAOYSA-N
SMILES: C(OC)(=O)CP(OCC(F)(F)F)(OCC(F)(F)F)=O

화학적 성질

clear orange to dark orange-brown liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 43 reports by companies from 6 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

안전 데이터

wgk: 3
HS 번호: 29319090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
F 고인화성물질: 10
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도MethylP,P-bis(2,2,2-trifluoroethyl)phosphonoacetate can be used:In one of the key synthetic steps for the preparation oftrans-hydrindanes and (R)-(+)-umbelactone.To prepare a cis-olefinic ester derivative by Still–Gennari olefination of an aldehyde derivative using 18-crown ether and potassium bis(trimethylsilyl)amide (KHMDS).In the synthesis of ()-(6S,2′S)-epicryptocaryalactone.