기본 정보
- 표준 SMILES
Cn1cccc1C(=O)O- InChIKey
ILAOVOOZLVGAJF-UHFFFAOYSA-N- 분자식
- C6H7NO2
- 평균 분자량
- 125.13 g/mol
- 단동위원소 질량
- 125.04767846
개요
structure in first source
이름 및 식별자
- 우선 이름
- 1-Methyl-2-pyrrolecarboxylic acid
- IUPAC
- 1-methylpyrrole-2-carboxylic acid
- 영어명
- N-Methylpyrrole-2-carboxylic acid
- 분자식
- C6H7NO2
- 분자량
- 125.13
이름 및 동의어
1-Methyl-2-pyrrolecarboxylic acidRefChem:1638946973-60-01-Methyl-1H-pyrrole-2-carboxylic acidN-Methylpyrrole-2-carboxylic acid1-Methylpyrrole-2-carboxylic acid1H-Pyrrolecarboxylic acid, methyl-1H-Pyrrole-2-carboxylic acid, 1-methyl-MFCD00003088SBR5D3SAQ7SCHEMBL335459NSC-40289
이름 더 보기
BUTTPARK 52\04-44TIMTEC-BB SBB004270RARECHEM AL BE 00841-Methyl-2-Pyrrolecarboxylic2-Carboxy-1-methyl-1H-pyrroleN-Methylpyrrole-2-carboxylicaci
1-methyl-1H-pyrrole-2-caroxylic acidM2161EN300-17174AI-942/25034255F8880-3785NSC40289EINECS 230-217-8UNII-SBR5D3SAQ7
데이터베이스 식별자
- CAS
6973-60-0- PubChem CID
- 81453
- DTXSID
DTXSID70220031- UNII
- SBR5D3SAQ7
- EC Number
- 230-217-8
- Nikkaji
- J236.379H
물성
구조 계산 물성
- XLogP
- 0.5
- 극성 표면적
- 42.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 124
물리화학적 성질
- 녹는점
- 136 · 136-138 °C(lit.)
- 끓는 점
- 232.57 °C · 232.57°C (rough estimate)
- 밀도
- 1.25 · 1.2500 (rough estimate)
- 굴절률
- 1.489 · 1.4890 (estimate)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 메탄올에 용해됨
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 4.11 · 4.11±0.10(Predicted)
- 색상
- 베이지~갈색회색
- BRN
- 115703 · 115703
- InChI
- 1S/C6H7NO2/c1-7-4-2-3-5(7)6(8)9/h2-4H,1H3,(H,8,9)
- InChIKey
- ILAOVOOZLVGAJF-UHFFFAOYSA-N
- SMILES
- Cn1cccc1C(O)=O
- NIST
- -2 · N-methylpyrrole-2-carboxylic acid(6973-60-0)
화학적 성질
beige to brown-grey powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (10%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (10%)
안전 데이터
- wgk
- 3
- HS 번호
- 29339900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-37-26
- 위험 등급
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도1-Methylpyrrole-2-carboxylic acid is used for thermochemical and computational studies of 1-Methyl-2-pyrrolecarboxylic acid.
상·하류 제품 정보
상류 원료
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