3-メチルチオフェン

3-Methylthiophene

HCID 12024

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

3-METHYLTHIOPHENE616-44-4Thiophene, 3-methyl-3-Thiotolenebeta-Methylthiophene3-methyl-thiopheneMethyl-3-thiophene.beta.-MethylthiopheneMFCD00005470FK9ID0X5QVNSC-65439CCRIS 2937
名称をさらに表示
3-メチルチオフェンβ-チオトレン4-メチルチオフェンβ-メチルチオフェン3-チオトレン3メチルチオフェン3‐メチルチオフェン3-メチルチオフェン, 2000 µg/mL in Toluene3MT4-Methylthiophene3-methyl-thiophenβ-Methylthiophene3-Methyl[b]thiophene
EINECS 210-482-6NSC 65439BRN 0001300b-Thiotolene3-methyl thiophene3-THIENYLMETHANEUNII-FK9ID0X5QV3-Methylthiophene, 98%

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

実験および物理化学的性質

Chemical ClassesOther Classes -> Thiophenes
SpringerMaterials PropertiesSchoenflies notation
LogP · 2 件

2.34

2.34

Flavoring AgentsEU Flavoring substances
Solubility0.4 mg/mL at 25 °C
Boiling Point115.00 °C. @ 760.00 mm Hg

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

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 · 4 件

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 · 3 件

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

Hazards SummarySafe when used as a flavoring agent in food; [EFSA] Harmful by ingestion and inhalation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesFlam. Liq. 2 (99.5%)

毒性情報

Toxicity DataLC50 (mouse) = 18,000 mg/m3/2hr

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

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

UsesA flavoring agent that naturally occurs in papaya; [EFSA]
General Manufacturing InformationThiophene, 3-methyl-: ACTIVE
応用分野 · 1 件

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.]

サプライヤー100 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
河北展药生物科技有限公司15369953316 +8615369953316 · [email protected]

関連反応

11 件

化合物ノート

読み込み中…