基本情報
- CAS
616-44-4- 標準SMILES
Cc1ccsc1- InChIKey
QENGPZGAWFQWCZ-UHFFFAOYSA-N- 分子式
- C5H6S
- 平均分子量
- 98.17 g/mol
- 単同位体質量
- 98.01902119
概要
3-Methylthiophene is a member of thiophenes.
名称と識別子
- 優先名称
- 3-Methylthiophene
- IUPAC
- 3-methylthiophene
- 現地名
- 3-メチルチオフェン
- 英語名
- 3-Methylthiophene
- 分子式
- C5H6S
- 分子量
- 98.17
名称と別名
名称をさらに表示
データベース識別子
- CAS
616-44-4- PubChem CID
- 12024
- DTXSID
DTXSID8060666- ChEBI
CHEBI:89007- UNII
- FK9ID0X5QV
- EC Number
- 210-482-6
- Nikkaji
- J37.034G
物性
構造計算による物性
- XLogP
- 2.3
- 極性表面積
- 28.2 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
- 0
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 43.2
実験および物理化学的性質
LogP
2.34
2.34
Physical Description
Clear light yellow liquid; [Sigma-Aldrich MSDS]
Liquid
物理化学的性質
- 融点
- -69 °C · -69 °C (lit.)
- 沸点
- 114 °C/738 · 114 °C/738 mmHg (lit.)
- 比重(密度)
- 1.016 g/mL · 1.016 g/mL at 25 °C (lit.)
- 蒸気圧
- 42.4 mm · 42.4 mm Hg ( 37.7 °C)
- 屈折率
- 20 · n20/D 1.519(lit.)
- 闪点
- 52 °F · 52 °F
- 貯蔵温度
- Flammables area
- 溶解性
- 0.4 g/リットル · 0.40g/リットル
- 外見
- 液体
- 色
- 無色透明~薄黄色
- 比重
- 1.016 · 1.016
- 水溶解度
- 不溶性
- BRN
- 1300 · 1300
- Henry's Law Constant
- 1.4 · 1.4×10-3 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- 安定性
- Volatile
- InChI
- 1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3
- InChIKey
- QENGPZGAWFQWCZ-UHFFFAOYSA-N
- SMILES
- Cc1ccsc1
- LogP
- 2.34 · 2.340
- CAS データベース
- 616 · 616-44-4(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · Thiophene, 3-methyl-(616-44-4)
- EPAの化学物質情報
- 3 · Thiophene, 3-methyl- (616-44-4)
化学的性質
化学的特性clear colorless to light yellow liquid
安全と法規制
GHS分類
GHS Classification
Danger
H225 (99.5%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 188 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: Thiophene, 3-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Thiophene, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
毒性情報
安全データ
- F
- 8-10-13-23
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XM9800000
- ridadr
- UN 1993 3/PG 2
- hs_code
- 29349990
- risk_code
- 11-20/22-36/37/38-37
- 化審法
- (5)-72
- 消防法
- 危-4-1-II
- hazard_code
- F,Xn,Xi
- hazard_note
- Flammable/Harmful
- safety_code
- 7-16-29-33-36-37/39-26-7/9
- hazard_class
- 3
- packing_group
- II
- Hazard Classifications
- Flam. Liq. 2
- ストレージクラス
- 3 - Flammable liquids
化学と産業
薬理情報
用途と製造
応用分野
使用Thiophene, 2-methyIthiopheney and 3-methylthiophene act as inhibitors for the polymerization of trichloroethylene in a solvent used for the degreasing of iron and aluminum, said polymerization being catalyzed by contact of the solvent with the metals. Bonz, in 1885, reported the formation of a dichloroethylthiophene from chlorination of 2-ethylthiophene in the cold. Is Opolski studied the chlorination of 2- and 3-methylthiophenes, 2-ethyl- and 2-butylthiophene and reported constants for the monochloro derivatives. Voerman has chlorinated 3-methylthiophene in the side chain with phosphorus trichloride in the sunlight, but concurrent ring chlorination predominates. 3-Methylthiophene gives a unique reaction with alkyl- or arylsodium in which the substitution takes place exclusively in the 5-position rather than in the expected 2-position.
調製方法
純化方法Dry it with Na2SO4, then distil it from sodium. [Beilstein 17 III/IV 277, 17/1 V 331.]
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