基本情報
- 標準SMILES
COS(=O)(=O)C(F)(F)F- InChIKey
OIRDBPQYVWXNSJ-UHFFFAOYSA-N- 分子式
- C2H3F3O3S
- 平均分子量
- 164.11 g/mol
- 単同位体質量
- 163.97549962
概要
Methyl trifluoromethane sulfonate is a brown liquid. Insoluble in water. (NTP, 1992) This material is a very reactive methylating agent, also known as methyl triflate.
名称と識別子
- 優先名称
- Methyl triflate
- IUPAC
- methyl trifluoromethanesulfonate
- 現地名
- トリフルオロメタンスルホン酸メチル
- 英語名
- Methyl trifluoromethanesulfonate
- 分子式
- C2H3F3O3S
- 分子量
- 164.1
名称と別名
名称をさらに表示
データベース識別子
- CAS
333-27-7- PubChem CID
- 9526
- DTXSID
DTXSID6049272- ChEMBL
CHEMBL3185488- UNII
- 7B25Z22EPV
- EC Number
- 206-371-7
- Nikkaji
- J193.765K
物性
構造計算による物性
- XLogP
- 0.9
- 極性表面積
- 51.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 6
- 回転可能結合数
- 1
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 172
実験および物理化学的性質
Density
1.45 at 68 °F (NTP, 1992) - Denser than water; will sink
1.45 @25 °C
Physical Description
Methyl trifluoromethane sulfonate is a brown liquid. Insoluble in water. (NTP, 1992) This material is a very reactive methylating agent, also known as methyl triflate.
Brown liquid; [CAMEO] Clear light yellow liquid; [Sigma-Aldrich MSDS]
物理化学的性質
- 沸点
- 94 · 94-99 °C(lit.)
- 比重(密度)
- 1.45 g/mL · 1.45 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.326(lit.)
- 闪点
- 101 °F · 101 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- Chloroform (Sparingly), Ethyl Acetate (Slightly)
- 外見
- 液体
- 比重
- 1.45 · 1.450
- 色
- 無色透明~黄色
- BRN
- 774772 · 774772
- 安定性
- Hygroscopic, Moisture Sensitive, Volatile
- InChI
- InChI=1S/C2H3F3O3S/c1-8-9(6,7)2(3,4)5/h1H3
- InChIKey
- OIRDBPQYVWXNSJ-UHFFFAOYSA-N
- SMILES
- C(F)(F)(F)S(OC)(=O)=O
- CAS データベース
- 333 · 333-27-7(CAS DataBase Reference)
- EPAの化学物質情報
- Methyl trifluoromethanesulfonate (333-27-7)
化学的性質
化学的特性clear colourless to yellow liquid
安全と法規制
GHS分類
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 62 reports by companies from 9 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: Methanesulfonic acid, trifluoro-, methyl ester
Methyl trifluoromethanesulphonate: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
METHYL TRIFLUOROMETHANE SULFONATE is sensitive to heat. (NTP, 1992). Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
安全と保護具
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Protective Action Criteria (PAC)
22 [mg/m3]
240 [mg/m3]
1400 [mg/m3]
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: When working with this chemical, wear a NIOSH-approved full face chemical cartridge respirator equipped with the appropriate organic vapor cartridges. If that is not available, a half face respirator similarly equipped plus airtight goggles can be substituted. However, please note that half face respirators provide a substantially lower level of protection than do full face respirators. (NTP, 1992)
毒性情報
安全データ
- F
- 10
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2920 8/PG 2
- hs_code
- 29049020
- risk_code
- 10-34-20/21/22
- 消防法
- 危-4-2-III
- hazard_code
- C,T
- hazard_note
- Highly Toxic/Corrosive
- safety_code
- 26-36/37/39-45-16
- hazard_class
- 3.2
- packing_group
- III
- Hazard Classifications
- Acute Tox. 1 InhalationAcute Tox. 3 DermalAcute Tox. 3 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1B
- ストレージクラス
- 3 - Flammable liquids
化学と産業
用途と製造
応用分野
使用Methyl trifluoromethanesulfonate is used as a powerful methylating reagent in chemistry. Further, it is used in the conversion of amines to methyl ammonium triflates. In addition, it is also used in Suzuki reaction.
一般的な説明Methyl trifluoromethane sulfonate is a brown liquid. Insoluble in water. (NTP, 1992) This material is a very reactive methylating agent, also known as methyl triflate.
調製方法
純化方法Methyl trifluoromethanesulfonate (methyl triflate) [333-27-7] M 164.1, b 97 -97.5o/736mm, 9 9o/~760mm, 100-102o/~760mm, d 4 1.496, n D 1.3238. It is a strong methylating agent but is corrosive and POISONOUS. Fractionate it carefully and collecting the middle fraction (use an efficient fume cupboard) and keep away from moisture. It is a POWERFUL ALKYLATING AGENT and a strong IRRITANT. [IR: Gramstad & Haszeldine J Chem Soc 173 1956 , J Chem Soc 4069 1957 .] Trifluoromethanesulfonic acid (triflic acid) [1493-13-6] M 151.1, boils higher (b 162o/atm), has a pKa of 3.10, and is TOXIC and hygroscopic. [Hansen J Org Chem 30 4322 1965, Kurz & El-Nasr J Am Chem Soc 104 5823 1982, Beilstein 3 IV 34.]
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