6-Methylnicotinic acid

HCID 137860CAS 3222-47-7

기본 정보

표준 SMILES: Cc1ccc(C(=O)O)cn1
InChIKey: RZOKQIPOABEQAM-UHFFFAOYSA-N
분자식: C7H7NO2
평균 분자량: 137.14 g/mol
단동위원소 질량: 137.04767846

이름 및 식별자

우선 이름: 6-Methylnicotinic acid
IUPAC: 6-methylpyridine-3-carboxylic acid
영어명: 6-Methylnicotinic acid
분자식: C7H7NO2
분자량: 137.14

이름 및 동의어

6-Methylnicotinic acid6-Methylpyridine-3-carboxylic acid3-pyridinecarboxylic acid, 6-methyl-6-methyl-3-pyridinecarboxylic acidR3J3BUD68CDTXSID10185978NICOTINIC ACID, 6-METHYL-NSC 527351RefChem:105044DTXCID50108469670-942-0InChI=1/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10

이름 더 보기

6-METHYLPYRIDINE-3-CARBOXYLATE6-Methylnicotinic2-Methylpyridine-5-carboxylic acid6-METHYLINDAN-1-ONETIMTEC-BB SBB006666RARECHEM AL BO 04186-Methylnicotic acidNiacin EP Impurity A

RZOKQIPOABEQAM-UHFFFAOYSA-N3222-47-76-methyl nicotinic acidMFCD000063416-MethylnicotinicacidNicotinic Acid EP Impurity A5-CARBOXY-2-METHYLPYRIDINE2,4-Bis(benzylamino)pyrimidine

데이터베이스 식별자

CAS: 3222-47-7
PubChem CID: 137860
DTXSID: DTXSID10185978
UNII: R3J3BUD68C
EC Number: 670-942-0
Nikkaji: J308.152D

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 50.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 136

물리화학적 성질

녹는점: 210 · 210-213 °C (lit.)
끓는 점: 251.96 °C · 251.96°C (rough estimate)
밀도: 1.2528 · 1.2528 (rough estimate)
굴절률: 1.503 · 1.5030 (estimate)
저장 조건: Inert atmosphere,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 분말, 결정 및/또는 덩어리
산도 계수 (pKa): 2.37 · 2.37±0.10(Predicted)
색상: 흰색부터 연한 노란색, 베이지색까지
수용성: 물에 거의 용해되지 않습니다.
BRN: 112049 · 112049
InChI: InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)
InChIKey: RZOKQIPOABEQAM-UHFFFAOYSA-N
SMILES: C1=NC(C)=CC=C1C(O)=O

화학적 성질

6-Methylnicotinic acid is a white to light yellow to light orange powder to crystals with a melting point of 210 °C. Store under inert gas at room temperature.

안전 및 규제

GHS 분류

GHS Classification · 4건

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 9 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 CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-36
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도A degradation product of Nicotinic acid (N429250). An impurity of Nicotinic acid.

일반 설명The co-ordination complex of the formula [Ni(L1)2(H2O)4].4H2O where L1H = 6-methylpyridine-3-carboxylic acid was structurally charaterized using X-ray single crystal analysis.