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기본 정보
- CAS
625-82-1- 표준 SMILES
Cc1c[nH]c(C)c1- InChIKey
MFFMQGGZCLEMCI-UHFFFAOYSA-N- 분자식
- C6H9N
- 평균 분자량
- 95.14 g/mol
- 단동위원소 질량
- 95.07349929
이름 및 식별자
- 우선 이름
- 2,4-Dimethylpyrrole
- IUPAC
- 2,4-dimethyl-1H-pyrrole
- 현지명
- 2,4-디메틸피롤
- 영어명
- 2,4-Dimethylpyrrole
- 분자식
- C6H9N
- 분자량
- 95.14
이름 및 동의어
2,4-Dimethylpyrrole2,4-Dimethyl-1H-pyrrole625-82-1YNQ49M599XNSC-81347DTXSID80211551RefChem:443726DTXCID10134042210-912-21H-Pyrrole, 2,4-dimethyl-Pyrrole, 2,4-dimethyl-MFCD00192088
이름 더 보기
2,4-디메틸피롤pyrrole,2,4-dimethyl-2,4-DiMethyl-1-pyrrole2,4-Dimethylpyrrole>2,4-Dimethylpyrrole 98%2,4-Dimethylpyrrole,97%2,4-Dimethylpyrrole ,98%
EINECS 210-912-22,4-dimethyl-1H-pyrrol2,4-Dimethylpyrrole, 97%NSC 81347AKOS006222322CS-W011342D2848EN300-106741
데이터베이스 식별자
- CAS
625-82-1- PubChem CID
- 39539
- DTXSID
DTXSID80211551- ChEMBL
CHEMBL3976159- UNII
- YNQ49M599X
- EC Number
- 210-912-2
- Nikkaji
- J102.047A
물성
구조 계산 물성보충 중
- XLogP
- 1.5
- 극성 표면적
- 15.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 0
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 61
실험 및 물리화학적 성질
Kovats Retention Index
842
842
1612.7
물리화학적 성질
- 녹는점
- 6.5 °C · 6.5°C (estimate)
- 끓는 점
- 165 · 165-167 °C (lit.)
- 밀도
- 0.924 g/mL · 0.924 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.496(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 18.03 · 18.03±0.50(Predicted)
- 물리적 상태
- 결정성 분말
- 색상
- 주황색-빨간색에서 적갈색, 갈색 또는 보라색
- 안정성
- 감광성
- InChI
- 1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3
- InChIKey
- MFFMQGGZCLEMCI-UHFFFAOYSA-N
- SMILES
- Cc1c[nH]c(C)c1
- LogP
- 1.667 · 1.667 (est)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302 (70.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (30.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (69.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (30.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (29.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H411 (69.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 149 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (70.5%)；Skin Irrit. 2 (30.2%)；Eye Dam. 1 (69.8%)；Eye Irrit. 2 (30.2%)；STOT SE 3 (29.5%)；Aquatic Chronic 2 (69.8%)
안전 데이터
- wgk
- 3
- HS 번호
- 29339900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
화학 및 산업
응용 분야
용도2,4-Dimethylpyrrole is a substituted pyrrole. Its synthesis by using ethyl acetoacetate as starting material has been reported. Its basicity has been evaluated from UV spectral data.Its photodecomposition on irradiation has been reported to afford H2, CH4, C2H6 and polymeric products. 2,4-Dimethylpyrrole may be used in the synthesis of the following: 2,5-bis(2′,4′-dimethyl-5′-pyrryl)p-benzoquinone. boron dipyrromethene (BODIPY) dyes. 2,4-dimethyl-6-methoxyprodigiosene.
일반 설명2,4-Dimethylpyrrole is a substituted pyrrole. Its synthesis by using ethyl acetoacetate as starting material has been reported. Its basicity has been evaluated from UV spectral data. Its photodecomposition on irradiation has been reported to afford H2, CH4, C2H6 and polymeric products.
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