기본 정보
- CAS
56026-36-9- 표준 SMILES
COC(=O)c1ccc(CO)nc1- InChIKey
QVLONHSXRWCCAE-UHFFFAOYSA-N- 분자식
- C8H9NO3
- 평균 분자량
- 167.16 g/mol
- 단동위원소 질량
- 167.05824315
이름 및 식별자
- 우선 이름
- 6-Hydroxymethyl-nicotinic acid methyl ester
- IUPAC
- methyl 6-(hydroxymethyl)pyridine-3-carboxylate
- 영어명
- Methyl 6-(hydroxymethyl)nicotinate
- 분자식
- C8H9NO3
- 분자량
- 167.16
이름 및 동의어
6-Hydroxymethyl-nicotinic acid methyl esterRefChem:543434803-735-2methyl 6-(hydroxymethyl)nicotinate56026-36-9methyl 6-(hydroxymethyl)pyridine-3-carboxylateMFCD006438213-Pyridinecarboxylicacid, 6-(hydroxymethyl)-, methyl estermethyl 6-hydroxymethylnicotinateOprea1_479622methyl 6-hydroxymethyl-nicotinateAB06608
이름 더 보기
ethyl 6-(hydroxyMethyl)nicotinate6-Hydroxymethyl-Nicotinicmethyl 6-(hydroxymethyl)nicotinate (en)Methyl 2-(hydroxyMethyl)pyridine-5-carboxylate6-(Hydroxymethyl)pyridine-3-carboxylate Methyl Ester6-(hydroxymethyl)-3-Pyridinecarboxylic acid methyl ester (9CI ACI)
SY0076416-Hydroxymethylnicotinic acid methyl esterAB00076052-013-Pyridinecarboxylic acid, 6-(hydroxymethyl)-, methyl ester6-Hydroxymethyl-nicotinicacidmethylesterFT-0648897Oprea1_125747CBDivE_012360
데이터베이스 식별자
- CAS
56026-36-9- PubChem CID
- 789414
- DTXSID
DTXSID00355022- EC Number
- 803-735-2
- Nikkaji
- J2.360.900B
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 59.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 160
물리화학적 성질
- 녹는점
- 75 · 75-78℃
- 끓는 점
- 293.4 · 293.4±30.0 °C(Predicted)
- 밀도
- 1.244 · 1.244±0.06 g/cm3(Predicted)
- 저장 조건
- Inert atmosphere,Room Temperature
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 13.2 · 13.20±0.10(Predicted)
- 색상
- White to Orange to Green
- InChI
- InChI=1S/C8H9NO3/c1-12-8(11)6-2-3-7(5-10)9-4-6/h2-4,10H,5H2,1H3
- InChIKey
- QVLONHSXRWCCAE-UHFFFAOYSA-N
- SMILES
- C1=NC(CO)=CC=C1C(OC)=O
안전 및 규제
GHS 분류
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesEye Irrit. 2A (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 2933399990
- risk_code
- 36
- hazard_code
- Xi
- safety_code
- 26
- 위험 등급
- IRRITANT
화학 및 산업
상·하류 제품 정보
상류 원료
하류 제품
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