5-Methylnicotinic acid

HCID 256208CAS 3222-49-9

기본 정보

표준 SMILES: Cc1cncc(C(=O)O)c1
InChIKey: DJDHHXDFKSLEQY-UHFFFAOYSA-N
분자식: C7H7NO2
평균 분자량: 137.14 g/mol
단동위원소 질량: 137.04767846

이름 및 식별자

우선 이름: 5-Methylnicotinic acid
IUPAC: 5-methylpyridine-3-carboxylic acid
영어명: 5-Methylnicotinic acid
분자식: C7H7NO2
분자량: 137.14

이름 및 동의어

5-Methylnicotinic acid3222-49-9DTXSID60292444EC 608-720-2NSC 82649RefChem:537294DTXCID50243586608-720-25-methylpyridine-3-carboxylic acid5-Methyl-nicotinic acid5-methyl nicotinic acidMFCD00829036

이름 더 보기

C7H7NO2RARECHEM AL BO 2392Methomyl Impurity 35-Methylnicotic acid5-Methylnicohinic acid5-Methylnicotinicacid,97%Nicotinic Acid Impurity 285-Methylnicotinic acid 98%Nicotine Related Compound 4

CHEMBL2471325-METHYL-3-PYRIDINECARBOXYLIC ACIDNicotine Impurity 75-Methylnicotinicacid3-Pyridinecarboxylic acid, 5-methyl-5-methyinicotinic acidNicotinic acid, 5-methyl-NCIOpen2_001043

데이터베이스 식별자

CAS: 3222-49-9
PubChem CID: 256208
DTXSID: DTXSID60292444
ChEMBL: CHEMBL247132
EC Number: 608-720-2
Nikkaji: J2.291.022A

물성

구조 계산 물성

XLogP: 0.7
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

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 210 · 210-212°C
끓는 점: 303.9 · 303.9±22.0 °C(Predicted)
밀도: 1.23 · 1.230±0.06 g/cm3(Predicted)
증기압: 0.328 Pa · 0.328Pa at 25℃
저장 조건: Inert atmosphere,Room Temperature
용해도: 난용성(25°C에서 0.083g/L).
산도 계수 (pKa): 2.27 · 2.27±0.10(Predicted)
물리적 상태: Solid:particulate/powder
BRN: 112288 · 112288
InChI: InChI=1S/C7H7NO2/c1-5-2-6(7(9)10)4-8-3-5/h2-4H,1H3,(H,9,10)
InChIKey: DJDHHXDFKSLEQY-UHFFFAOYSA-N
SMILES: C1=NC=C(C)C=C1C(O)=O
LogP: 1.23 · 1.23

화학적 성질

Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 1.9% (1 of 52) of reports.

Warning

H315 (98.1%): 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 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.