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
이름 더 보기
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
- 형식 전하
- 0
- 복잡도
- 43.2
실험 및 물리화학적 성질
LogP
2.34
2.34
Physical Description
Clear light yellow liquid; [Sigma-Aldrich MSDS]
Liquid
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
- 저장 조건
- Flammables area
- 용해도
- 0.4 g/L · 0.40g/L
- 물리적 상태
- 액체
- 색상
- 무색투명~연황색
- Specific Gravity
- 1.016 · 1.016
- 수용성
- 불용성
- BRN
- 1300 · 1300
- Henry's Law Constant
- 1.4 · 1.4×10-3 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- 안정성
- 휘발성 물질
- InChI
- 1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3
- InChIKey
- QENGPZGAWFQWCZ-UHFFFAOYSA-N
- SMILES
- Cc1ccsc1
- LogP
- 2.34 · 2.340
- NIST
- 3 · Thiophene, 3-methyl-(616-44-4)
- EPA
- 3 · Thiophene, 3-methyl- (616-44-4)
화학적 성질
clear colorless to light yellow liquid
안전 및 규제
GHS 분류
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.
유해성 정보
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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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
독성 정보
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
- hazard_code
- F,Xn,Xi
- safety_code
- 7-16-29-33-36-37/39-26-7/9
- 포장분류
- II
- 위험 등급
- 3
- 기존화학 물질
- KE-25362
- F 고인화성물질
- 8-10-13-23
- 위험 참고 사항
- Flammable/Harmful
- Hazard Classifications
- Flam. Liq. 2
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
용도 및 제조
응용 분야
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.
상·하류 제품 정보
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