메틸(3-)티오펜

3-Methylthiophene

HCID 12024CAS 616-44-4

기본 정보

표준 SMILES
Cc1ccsc1
InChIKey
QENGPZGAWFQWCZ-UHFFFAOYSA-N
분자식
C5H6S
평균 분자량
98.17 g/mol
단동위원소 질량
98.01902119

개요

3-Methylthiophene is a member of thiophenes.

이름 및 식별자

우선 이름
3-Methylthiophene
IUPAC
3-methylthiophene
현지명
메틸(3-)티오펜
영어명
3-Methylthiophene
분자식
C5H6S
분자량
98.17

이름 및 동의어

3-METHYLTHIOPHENE616-44-4Thiophene, 3-methyl-3-Thiotolenebeta-Methylthiophene3-methyl-thiopheneMethyl-3-thiophene.beta.-MethylthiopheneMFCD00005470FK9ID0X5QVNSC-65439CCRIS 2937
이름 더 보기
3-메틸티오펜3-메틸싸이오펜메틸(3-)티오펜3-메틸싸이오펜(3-METHYLTHIOPHENE)3MT4-Methylthiophene3-methyl-thiophenβ-Methylthiophene3-Methyl[b]thiophene
EINECS 210-482-6NSC 65439BRN 0001300b-Thiotolene3-methyl thiophene3-THIENYLMETHANEUNII-FK9ID0X5QV3-Methylthiophene, 98%

데이터베이스 식별자

CAS
616-44-4
PubChem CID
12024
DTXSID
DTXSID8060666
ChEBI
CHEBI:89007
UNII
FK9ID0X5QV
EC Number
210-482-6
Nikkaji
J37.034G

물성

구조 계산 물성

XLogP
2.3
극성 표면적
28.2 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
0
무거운 원자 수
6

실험 및 물리화학적 성질

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

2.34

2.34

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

물리화학적 성질

녹는점
-69 °C · -69 °C (lit.)
끓는 점
114 °C/738 · 114 °C/738 mmHg (lit.)
밀도
1.016 g/mL · 1.016 g/mL at 25 °C (lit.)
증기압
42.4 mm · 42.4 mm Hg ( 37.7 °C)
굴절률
20 · n20/D 1.519(lit.)
인화점
52 °F · 52 °F

화학적 성질

clear colorless to light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 3건

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

독성 정보

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

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
XM9800000
ridadr
UN 1993 3/PG 2
HS 번호
29349990
risk_code
11-20/22-36/37/38-37

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

UsesA flavoring agent that naturally occurs in papaya; [EFSA]
General Manufacturing InformationThiophene, 3-methyl-: ACTIVE
응용 분야 · 1건

용도Thiophene, 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.

공급사50 곳

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]

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11건

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