기본 정보
- 표준 SMILES
Cc1ccoc1C(=O)O- InChIKey
BNYIQEFWGSXIKQ-UHFFFAOYSA-N- 분자식
- C6H6O3
- 평균 분자량
- 126.11 g/mol
- 단동위원소 질량
- 126.03169405
개요
3-Methyl-2-furoic acid is a furoic acid.
이름 및 식별자
- 우선 이름
- 3-Methyl-2-furoic acid
- IUPAC
- 3-methylfuran-2-carboxylic acid
- 현지명
- 3-메틸-2-푸로산
- 영어명
- 3-Methyl-2-furoic acid
- 분자식
- C6H6O3
- 분자량
- 126.11
이름 및 동의어
3-Methyl-2-furoic acid5JP68392HMEINECS 224-571-2NSC-508742DTXSID90196047NSC 508742RefChem:503662DTXCID00118538224-571-24412-96-83-Methylfuran-2-carboxylic acid3-methyl-2-furancarboxylic acid
이름 더 보기
3-메틸-2-푸로산Elsholtzic acidTIMTEC-BB SBB0042573-Methylpyromucic Acid3-Methyl-2-furoic acid 97%3-METHYL-2-FUROIC ACID, 98+%3-Methyl-2-furancarboxylicAcid>2-Furancarboxylic acid, 3-methyl-
MFCD000141112-Furancarboxylic acid, 3-methyl-methylpyromucic acid3-METHYLURICACID3-Methyl-2-furanoic acid3-methyluran-2-carboxylic acid3-methyl-furan-2-carboxylic acidAC-26702
데이터베이스 식별자
- CAS
4412-96-8- PubChem CID
- 78127
- DTXSID
DTXSID90196047- ChEBI
CHEBI:194895- UNII
- 5JP68392HM
- EC Number
- 224-571-2
- Nikkaji
- J205.792A
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 50.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 121
물리화학적 성질
- 녹는점
- 134 · 134-138 °C
- 끓는 점
- 174.21 °C · 174.21°C (rough estimate)
- 밀도
- 1.2048 · 1.2048 (rough estimate)
- 굴절률
- 1.4189 · 1.4189 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 메탄올에 용해됨
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 3.45 · 3.45±0.20(Predicted)
- 색상
- 흰색에서 거의 흰색
- BRN
- 116183 · 116183
- InChI
- 1S/C6H6O3/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)
- InChIKey
- BNYIQEFWGSXIKQ-UHFFFAOYSA-N
- SMILES
- Cc1ccoc1C(O)=O
- NIST
- 3 · 3-Methyl-2-furoic acid(4412-96-8)
화학적 성질
white to beige powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 29321900
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xn,Xi
- safety_code
- 36/37/39-26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도3-Methyl-2-furoic acid can be used in a palladium-catalyzed cross-coupling between heteroaryl carboxylic acids and aryl bromides leading to arylated heterocycles.1 Also used in a palladium-catalyzed asymmetric hydrogenation.
상·하류 제품 정보
상류 원료
하류 제품
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