基本情報
- CAS
59-85-8- 標準SMILES
O=C(O)c1cc[c]([Hg][Cl])cc1- InChIKey
YFZOUMNUDGGHIW-UHFFFAOYSA-M- 分子式
- C7H4ClHgO2.H
- 平均分子量
- 357.16 g/mol
- 単同位体質量
- 357.968451
概要
P-chloromercuribenzoic acid is a chlorine molecular entity and a mercuribenzoic acid. It is functionally related to a benzoic acid.
名称と識別子
- 優先名称
- p-(Chloromercuri)benzoic acid
- IUPAC
- (4-carboxyphenyl)-chloromercury
- 現地名
- 4-クロロマーキュリ安息香酸
- 英語名
- 4-Chloromercuribenzoic acid
- 分子式
- C7H5ClHgO2
- 分子量
- 357.16
名称と別名
p-Chloromercuribenzoic acid59-85-8(4-Carboxyphenyl)chloromercury4-Carboxyphenylmercuric chlorideP-(CHLOROMERCURI)BENZOIC ACIDMercurate(1-), (4-carboxylatophenyl)chloro-, hydrogenCHEBI:28420NSC-32866p Chloromercuribenzoic Acid4 Chloromercuribenzoic AcidAcid, p-ChloromercuribenzoicAcid, 4-Chloromercuribenzoic
名称をさらに表示
4-クロロマーキュリ安息香酸4-[クロロメルクリオ(II)]安息香酸p-[クロロメルクリオ(II)]安息香酸4-[クロロメルクリオ(II)]ベンゼンカルボン酸p-クロロメルクリオ(II)安息香酸(p-カルボキシフェニル)クロロ水銀(II)4-(クロロメルクリオ(II))安息香酸p-(クロロメルクリオ(II))安息香酸p-クロロ水銀安息香酸4-クロロメルクリオ(II)安息香酸クロロ(4-カルボキシフェニル)水銀(II)p-クロロメルクリ安息香酸４クロロ水安息香酸p-クロロ安息香酸第二水銀4-クロロメルクリ安息香酸DHFR マウス由来DYRP-CMBP-CMBADHFRP1usafd-3NSC 32866DHFR from mouse
物性
構造計算による物性
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 143
実験および物理化学的性質
Chemical ClassesMetals -> Metals, Organic Compounds
Vapor Pressure0.0000148 [mmHg]
Physical DescriptionInsoluble in water (303 mg/L at 25 deg C); [ChemIDplus] White solid; Slightly soluble in water; [Alfa Aesar MSDS]
Collision Cross Section143.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8040725]
物理化学的性質
- 融点
- 287 °C · 287 °C (dec.)(lit.)
- 貯蔵温度
- -20 °C · -20°C Freezer
- 溶解性
- Aqueous Base (Slightly, Heated),
- 外見
- 個体
- 色
- 白色
- 由来生物
- mouse
- BRN
- 3662892 · 3662892
- InChI
- 1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1
- InChIKey
- YFZOUMNUDGGHIW-UHFFFAOYSA-M
- SMILES
- OC(=O)c1ccc([Hg]Cl)cc1
- CAS データベース
- 59 · 59-85-8(CAS DataBase Reference)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Mercurate(1-), (4-carboxylatophenyl)chloro-, hydrogen
4-Chloromercuribenzoic acid: HSNO Approval: HSR006174 Approved with controls
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazards SummaryIntraperitoneal LD50 (mouse) = 25 mg/kg; [RTECS] Likely to be highly toxic by ingestion, inhalation, and skin absorption; [Alfa Aesar MSDS] See Mercury, aryl compounds and linked occupational diseases.
Hazard Classes and CategoriesAcute Tox. 2 (100%)
安全と保護具
Threshold Limit Values (TLV)0.1 [mg/m3], as Hg
Permissible Exposure Limit (PEL)0.1 [mg/m3], as Hg
Immediately Dangerous to Life or Health (IDLH)10.0 [mg/m3], as Hg
化学と産業
薬理情報
MeSH Pharmacological ClassificationChemical agents that react with SH groups. This is a chemically diverse group that is used for a variety of purposes. Among these are enzyme inhibition, enzyme reactivation or protection, and labelling.
用途と製造
UsesAn organic mercurial used as a sulfhydryl reagent. [ChemIDplus]
General Manufacturing InformationMercurate(1-), (4-carboxylatophenyl)chloro-, hydrogen: INACTIVE
応用分野
使用4-CHLOROMERCURIBENZOIC ACID can be used to inhibit some enzymes that require unmodified cysteine residues (e.g., adenylyl cyclase).
調製方法
純化方法Its suspension in water is stirred with enough 1M NaOH to dissolve most of it: a small amount of insoluble matter is removed by centrifugation. The chloromercuribenzoic acid is then precipitated by adding 1M HCl and centrifuged off. The precipitation is repeated twice. Finally, the precipitate is washed three times with distilled water (by centrifugation), then dried in a thin layer under vacuum over P2O5 [Boyer J Am Chem Soc 76 4331 1954]. Chloromethylphosphonic acid dichloride [1983 -26 -2] M 167.4, b 50o/0.5mm, 52 -53(59)o/2mm, 63-65o/3mm, 78 -79o/10mm, 87 -88o/15mm, 102-103o/30mm, d 4 1.638, n D 1.4971. It is fractionally distilled using a short Claisen column and redistilled. The aniline salt has m 199-201o. The 3 1P NMR has a single peak at -38±2 ppm from 85% H3PO4. [Kinnear & Perren J Chem Soc 3437 1952, NMR: van Wazer et al. J Am Chem Soc 78 5715 1956, McConnell et al. J Org Chem 22 462 1957, Beilstein 1 III 2593, 1 IV 3068.]
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