ジ-tert-ブチルクロロメチルホスフェート

Di-tert-butyl (chloromethyl) phosphate

HCID 11701630

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基本情報

CAS: 229625-50-7
標準SMILES: CC(C)(C)OP(=O)(OCCl)OC(C)(C)C
InChIKey: LNJAJHJFSKUCIR-UHFFFAOYSA-N
分子式: C9H20ClO4P
平均分子量: 258.68 g/mol
単同位体質量: 258.07877343

名称と識別子

優先名称: Di-tert-butyl (chloromethyl) phosphate
IUPAC: ditert-butyl chloromethyl phosphate
現地名: ジ-tert-ブチルクロロメチルホスフェート
英語名: Di-tert-butyl Chloromethyl Phosphate
分子式: C9H20ClO4P
分子量: 258.68

名称と別名

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

名称をさらに表示

ジ-tert-ブチルクロロメチルホスフェートリン酸クロロメチルジ-tert-ブチル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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.2
極性表面積: 44.8 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 6
重原子数: 15
形式電荷: 0
複雑度: 221

物理化学的性質

沸点: 272.9 · 272.9±23.0 °C(Predicted)
比重(密度): 1.115 · 1.115±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: ベンゼン（微量）、メタノール（微量）
外見: 個体
色: 白色の無色油
安定性: 湿気に敏感
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
CAS データベース: 229625 · 229625-50-7

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

安全データ

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

化学と産業

応用分野 · 3 件

説明Di-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].

使用Used as an intermediate for laboratory research.

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