基本情報
- 標準SMILES
C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]- InChIKey
LSEFCHWGJNHZNT-UHFFFAOYSA-M- 分子式
- C19H18P.Br
- 平均分子量
- 357.2 g/mol
- 単同位体質量
- 356.03294931
名称と識別子
- 優先名称
- Methyltriphenyliphosphonium bromide
- IUPAC
- methyl(triphenyl)phosphanium bromide
- 現地名
- メチルトリフェニルホスホニウム ブロミド
- 英語名
- Methyltriphenylphosphonium bromide
- 分子式
- C19H18P.Br
- 分子量
- 357.22
名称と別名
名称をさらに表示
データベース識別子
- CAS
1779-49-3- PubChem CID
- 74505
- DTXSID
DTXSID30883580- ChEMBL
CHEMBL54469- UNII
- LW2UZ3E9EG
- EC Number
- 217-218-9
物性
構造計算による物性
- 極性表面積
- 0 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 3
- 重原子数
- 21
- 形式電荷
- 0
- 複雑度
- 235
実験および物理化学的性質
物理化学的性質
- 融点
- 230 · 230-234 °C (lit.)
- 蒸気圧
- 2e-7 hPa · 0.0000002 hPa
- 闪点
- 240 °C · >240°C
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- 2 O: · H2O: 0.1 g/mL、透明
- 外見
- 粉
- 色
- 白い
- PH
- 6 · 6.0-6.5 (400g/l, H2O, 20℃)
- 水溶解度
- 400 g/L · 400g/L(25℃)
- BRN
- 3599467 · 3599467
- InChI
- 1S/C19H18P.BrH/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;/h2-16H,1H3;1H/q+1;/p-1
- InChIKey
- LSEFCHWGJNHZNT-UHFFFAOYSA-M
- SMILES
- [Br-].C[P+](c1ccccc1)(c2ccccc2)c3ccccc3
- LogP
- -1.18 · -1.18
- CAS データベース
- 1779 · 1779-49-3(CAS DataBase Reference)
- NISTの化学物質情報
- Methyltriphenylphosphonium bromide(1779-49-3)
- EPAの化学物質情報
- Phosphonium, methyltriphenyl-, bromide (1779-49-3)
化学的性質
化学的特性white powder
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 7.7% (6 of 78) of reports.
Danger
H300 (21.8%): Fatal if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 78 reports by companies from 10 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: Phosphonium, methyltriphenyl-, bromide
Status: Active Update: 16-09-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6999
Phosphonium, methyltriphenyl-, bromide: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1390 4.3/PG 2
- 毒性
- LD50 orally in Rabbit: 118 mg/kg
- hs_code
- 29310095
- risk_code
- 20/21/22-36/37/38
- 化審法
- (3)-4293
- hazard_code
- Xn,Xi
- safety_code
- 36/37-36-26
- hazard_class
- 6.1
- packing_group
- III
- 自然発火温度
- 410 °C
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 2
- ストレージクラス
- 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
化学と産業
用途と製造
応用分野
用途有機合成用。
使用Methyltriphenylphosphonium Bromide is a lipophilic molecule with a cation allowing for it to be used to deliver molecules to specific cell components. Also considered an antineoplastic agent.
一般的な説明Methyltriphenylphosphoniumbromide is an organophosphorus compound, with potential use as a precursor and a solvent in organic synthesis.Mettler-Toledo calibration substance ME 30130598, methyltriphenylphosphoniumbromide is ideal for use in the regular calibration of Mettler-Toledo melting point instrument. Its value is a mean of 6 to 12 iterations with a Mettler-Toledo MP70 Excellence instrument that is calibrated against primary standards. The melting point is validated by Capillary method according to European Pharmacopeia (2.2.14.)
調製方法
純化方法If the solid is sticky, wash it with *C6H6 and dry it in a vacuum over P2O5. [Marvel & Gall J Org Chem 24 1494 1959, Chem Ber 87 1318 1954, Milas & Priesing J Am Chem Soc 79 6295 1957, Wittig & Sch.llkopf Org Synth 40 66 1960.] The iodide, on recrystallisation from H2O, has m 187.5-188.5o [Mann et al. J Chem Soc 1130 1953, Wittig & Geissler Justus Liebigs Ann Chem 580 44 1953]. [Beilstein 16 IV 981.]
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