Di-tert-butyl (chloromethyl) phosphate

HCID 11701630

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 229625-50-7
표준 SMILES: CC(C)(C)OP(=O)(OCCl)OC(C)(C)C
InChIKey: LNJAJHJFSKUCIR-UHFFFAOYSA-N
분자식: C9H20ClO4P
평균 분자량: 258.68 g/mol
단동위원소 질량: 258.07877343

이름 및 식별자

우선 이름: Di-tert-butyl (chloromethyl) phosphate
IUPAC: ditert-butyl chloromethyl phosphate
영어명: Di-tert-butyl Chloromethyl Phosphate
분자식: C9H20ClO4P
분자량: 258.68

이름 및 동의어

di-tert-butyl (chloromethyl) phosphateRefChem:586098695-516-1Di-tert-butyl Chloromethyl Phosphate229625-50-7ditert-butyl chloromethyl phosphatePhosphoric acid, chloromethyl bis(1,1-dimethylethyl) esterMFCD12165895C9H20ClO4Pchloromethyl di-tert-butyl phosphateDi-tert-butyl ChloromethylPhosphate (stabilized with K2CO3)PHOSPHORIC ACI DI-T-BUTYL EXTER CHLOROMETHYL ESTER

이름 더 보기

Phosphoric acid di-tert-butyl chloromethyl esterFostemsavir-SMFoscarbidopa Impurity 20ditetrabutyl chloromethyl phosphatePHOSPHORIC ACID DERIVATIVE229625-50-7Di-tert-butyl chloromethyl phosphate 95%Di tertiary butyl chloromethyl phosphite

43LLC5MM9BSCHEMBL194036di-t-butyl chloromethylphosphatedi-t-butyl chloromethyl phosphatedi-tert-butylchloromethylphosphateDTXSID20470842LNJAJHJFSKUCIR-UHFFFAOYSA-Ndi tert-butyl chloromethyl phosphate

데이터베이스 식별자

CAS: 229625-50-7
PubChem CID: 11701630
DTXSID: DTXSID20470842
UNII: 43LLC5MM9B
EC Number: 695-516-1
Nikkaji: J1.721.732A

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 44.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 15
형식 전하: 0
복잡도: 221

물리화학적 성질

끓는 점: 272.9 · 272.9±23.0 °C(Predicted)
밀도: 1.115 · 1.115±0.06 g/cm3(Predicted)
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 벤젠(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 투명한 액체
색상: 무색~연황색
안정성: 수분에 민감한
InChI: InChI=1S/C9H20ClO4P/c1-8(2,3)13-15(11,12-7-10)14-9(4,5)6/h7H2,1-6H3
InChIKey: LNJAJHJFSKUCIR-UHFFFAOYSA-N
SMILES: P(OC(C)(C)C)(OC(C)(C)C)(OCCl)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

안전 데이터

HS 번호: 29199000
risk_code: 20/21/22
hazard_code: Xn
safety_code: 36/37

화학 및 산업

응용 분야 · 3건

개요Di-tert-butyl Chloromethyl Phosphate has become one of the most common reagents to prepare phosphon-oxymethyl pro-drugs, generally by direct alkylation of hydroxyl or amino groups. Its synthesis was first reported in 1999 via a reaction of di-tert-butyl tetramethylammonium phosphate with chloroiodomethane. This approach required the use of the corresponding tetramethylammonium phosphate and a vast excess (>11 equiv) of chloroiodomethane to minimize the formation of tetra-tert-butyl methylene bisphosphate[1].

용도Used as an intermediate for laboratory research.

용도The prodrug was obtained through an alkylation of Albendazole employing Di-tert-butyl Chloromethyl Phosphate in DMF[2].