Phenylmethylsulfonyl Fluoride (HCID 4784)

概要

Phenylmethanesulfonyl fluoride is an acyl fluoride with phenylmethanesulfonyl as the acyl group. It has a role as a serine proteinase inhibitor. It is functionally related to a phenylmethanesulfonic acid.

名称と識別子

優先名称: Phenylmethylsulfonyl Fluoride
IUPAC: phenylmethanesulfonyl fluoride
現地名: ベンジルスルホニルフルオリド
英語名: Phenylmethylsulfonyl fluoride
分子式: C7H7FO2S
分子量: 174.19

名称と別名

Phenylmethylsulfonyl fluoridePMSF329-98-6phenylmethanesulfonyl fluorideBenzylsulfonyl fluorideBenzenemethanesulfonyl fluoridealpha-TOLUENESULFONYL FLUORIDEPhenylmethylsulfonylfluorideBenzylsulphonyl fluorideDTXSID6059819NSC-8849957KD15003I

名称をさらに表示

ベンジルスルホニルフルオリドフェニルメタンスルホニルフルオリドα-トルエンスルホニルフルオリドフェニルメタンスルホン酸フルオリドフッ化フェニルメチルスルホニルベンゼンメタンスルホン酸フルオリドフェニルメチルスルホニルフルオリド(フェニルメチルスルホニル)フルオリドふっ化フェニルメタンスルホニルふっ化Α-トルエンスルホニルふっ化ベンジルスルホニルベンジルスルホニルフルオリド [生化学用]フェニルメタンスルホニルフロリドふっ化Α‐トルエンスルホニルベンジルスルホニル=フルオリドフェニルメチルスルホニルフルオリド溶液TOSYL FLUORIDEP-TOLUENESULFONYL FLUORIDEα-toluenesulphonyl fluoride4-METHYLBENZENESULFONYL FLUORIDEabs9146PMSF PLUSPMSF, PMs-F

CHEBI:8102Fluoride, PhenylmethylsulfonylFluoride, PhenylmethanesulfonylFluoride, BenzenemethanesulfonylRefChem:861810DTXCID2038605206-350-2alpha-Toluenesulphonyl fluoride

データベース識別子

CAS: 329-98-6
PubChem CID: 4784
DTXSID: DTXSID6059819
ChEMBL: CHEMBL190503
ChEBI: CHEBI:8102
UNII: 57KD15003I
EC Number: 206-350-2
Nikkaji: J150.773G

物性

構造計算による物性

XLogP: 1.3
極性表面積: 42.5 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 199

実験および物理化学的性質

Chemical ClassesOther Uses -> Biochemical Research

Physical DescriptionColorless solid; [Merck Index] White crystals; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 92 · 92-95 °C
沸点: 112 °C16 · 112 °C16 mm Hg(lit.)
比重(密度): 0.797 g/mL · 0.797 g/mL at 20 °C
闪点: 222 °F · 222 °F
貯蔵温度: 2 · 2-8°C
溶解性: 2 · 乾燥溶媒 (エタノール、メタノール、および 2-プロパノール): 200 mM ストック溶液は、4°C で数か月間安定です。
外見: 針（凝集する可能性があります）
酸解離定数(Pka): 7 · 7.0
色: 白い
由来生物: synthetic
水溶解度: 加水分解
Merck: 14 · 14,7542
BRN: 2088311 · 2088311
安定性: Moisture Sensitive
化粧品成分の機能: スキンコンディショニング
InChI: 1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey: YBYRMVIVWMBXKQ-UHFFFAOYSA-N
SMILES: FS(=O)(=O)Cc1ccccc1
CAS データベース: 329 · 329-98-6(CAS DataBase Reference)
EPAの化学物質情報: Benzenemethanesulfonyl fluoride (329-98-6)

化学的性質

化学的特性White to cream solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (99%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P264, P270, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 103 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationPhenylmethanesulphonyl fluoride: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

Causes convulsions and multiple enzyme effects in acute intraperitoneal studies of mice; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Toxic by ingestion; Targets the nerves, heart, blood, and eyes; [Sigma-Aldrich MSDS] See Methanesulfonyl fluoride.

Hazard Classes and CategoriesAcute Tox. 3 (99%)

安全と保護具

Exposure Control and Personal Protection · 2 件

Biological Exposure Indices (BEI) [ACGIH] - Fluorides in urine = 2 mg/L prior to shift or 3 mg/L at end of shift; (Repeated measurements recommended.)

1.0 [mg/m3], inhalable fraction, as F[German Research Foundation (DFG)]

Threshold Limit Values (TLV)2.5 [mg/m3], as F

Permissible Exposure Limit (PEL)2.5 [mg/m3], as F

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

F: 3-10-21
wgk: 3
tsca: TSCA listed
rtecs: XT8050000
ridadr: UN 3261 8/PG 2
毒性: LD50 (24 hr) in mice (mg/kg): 215 ±55 i.p. (Pinsky)
hs_code: 29241990
risk_code: 11-34-25-23/24/25
hazard_code: F,T,C
hazard_note: Highly Toxic/Corrosive
safety_code: 7-16-45-36/37/39-28A-26-27
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 3 OralSkin Corr. 1B
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

薬理情報

MeSH Pharmacological Classification · 2 件

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

Compounds which inhibit or antagonize biosynthesis or actions of proteases (ENDOPEPTIDASES).

用途と製造

UsesA serine and cysteine protease inhibitor; Used as a protease inhibitor in research and to prevent proteolytic degradation in protein purification; [Merck Index]

General Manufacturing InformationBenzenemethanesulfonyl fluoride: ACTIVE

応用分野

用途タンパク質構造解析、血液凝固系阻害因子の研究。

使用Phenylmethylsulfonyl fluoride is used as a Protease inhibitor such as Chymotrypsin, Trypsin and Thrombin as well as Acetylcholineesterase.

調製方法 · 1 件

純化方法Purify PMSF by recrystallisation from *C6H6, pet ether or CHCl3/pet ether. [Davies & Dick J Chem Soc 483 1932, cf Tullock & Coffman J Org Chem 23 2016 1960.] It is a general protease inhibitor (specific for trypsin and chymotrypsin) and is a good substitute for diisopropylphosphoro floridate [Fahrney & Gould J Am Chem Soc 85 997 1963]. [Beilstein 11 III 331.]

上流・下流製品情報

上流原料

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

補足説明

定義ChEBI: Phenylmethanesulfonyl fluoride is an acyl fluoride with phenylmethanesulfonyl as the acyl group. It has a role as a serine proteinase inhibitor. It derives from a phenylmethanesulfonic acid.