기본 정보
- 표준 SMILES
c1ccc2c(c1)CCO2- InChIKey
HBEDSQVIWPRPAY-UHFFFAOYSA-N- 분자식
- C8H8O
- 평균 분자량
- 120.15 g/mol
- 단동위원소 질량
- 120.05751487
이름 및 식별자
- 우선 이름
- Dihydrobenzofuran
- IUPAC
- 2,3-dihydro-1-benzofuran
- 현지명
- 디하이드로벤조퓨란(2,3-)
- 영어명
- 2,3-Dihydrobenzofuran
- 분자식
- C8H8O
- 분자량
- 120.15
이름 및 동의어
2,3-DIHYDROBENZOFURAN496-16-2Coumaran2,3-Dihydro-1-benzofuranDihydrobenzofuran99E861415LDTXSID2022040CHEBI:87607RefChem:442387DTXCID402040207-817-32,3-dihydrobenzo[b]furan
이름 더 보기
2,3-다이하이드로벤조퓨란디하이드로벤조퓨란(2,3-)2,3-디하이드로벤조푸란Benzofuran,2,3-dihydro-CumaranBUTTPARK 44\01-23Benzodihydrofuran3-Dihydrobenzofuran
Benzofuran, 2,3-dihydro-Dihydrocoumarone2,3-Dihydro-benzofuranMFCD000058552,3-dihydrobenzofuraneKumaranramelteon impurity F1,2-dihydrobenzofuran
데이터베이스 식별자
- CAS
496-16-2- PubChem CID
- 10329
- DTXSID
DTXSID2022040- ChEMBL
CHEMBL370688、CHEMBL491738- ChEBI
CHEBI:87607- UNII
- 99E861415L
- EC Number
- 207-817-3
- Nikkaji
- J6.091G
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 9.2 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 101
실험 및 물리화학적 성질
LogP2.14
Boiling Point188.00 to 189.00 °C. @ 760.00 mm Hg
Melting Point-21.5 °C
Physical DescriptionLiquid
Kovats Retention Index
1188；1187；1207；1191
1223；1224；1219；1211；1221；1216；1237；1226；1224；1226；175.3
2389；2389；2359.8
물리화학적 성질
- 녹는점
- -21 °C · -21°C
- 끓는 점
- 188 · 188-189 °C (lit.)
- 밀도
- 1.065 g/mL · 1.065 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.549(lit.)
- 인화점
- 152 °F · 152 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 알코올: 용해 가능
- 물리적 상태
- 투명한 액체
- Specific Gravity
- 1.065 · 1.065
- 색상
- Colorless to Yellow to Green
- Merck
- 14 · 14,2559
- BRN
- 111928 · 111928
- InChI
- 1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2
- InChIKey
- HBEDSQVIWPRPAY-UHFFFAOYSA-N
- SMILES
- C1Cc2ccccc2O1
- LogP
- 2.14 · 2.140
- NIST
- 2 · Benzofuran, 2,3-dihydro-(496-16-2)
- EPA
- Coumaran (496-16-2)
화학적 성질
Colorless to light yellow liqui
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (99%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 105 reports by companies from 2 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
Regulatory InformationStatus: Active Update: 18-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/22839
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)；Aquatic Chronic 3 (99%)
규제 정보
Regulatory InformationStatus: Active Update: 18-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/22839
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29329995
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 23-24/25-26
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzofuran, 2,3-dihydro-: ACTIVE
응용 분야
용도2,3-dihydrobenzofuran is widely used in the synthesis of tricyclic compounds and is also an intermediate raw material for the synthesis of some important drugs. It is used in the synthesis of antitumor agents benzofuran sulfonylureas, HIV protease inhibitor amino acid hydroxyethylenesulfonyl, matrix metalloproteinase inhibitor aryl sulfinyl isoxime hydroxamic acid, etc.
일반 설명Biotransformation of 2,3-dihydrobenzofuran using intact cells of Pseudomonas putida UV4 has been investigated. 2,3-Dihydrobenzofuran is the intermediate formed during catalytic hydrodeoxygenation of benzofuran.
상·하류 제품 정보
상류 원료
하류 제품
추가 설명
정의ChEBI: 2,3-dihydrobenzofuran is a member of the class of 1-benzofurans that is the 2,3-dihydroderivative of benzofuran. It has a role as a metabolite.
관련 반응
116건
연결된 노트
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