4-Methyl-5-pyrimidinecarboxylic acid

HCID 14922219

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 157335-92-7
표준 SMILES: Cc1ncncc1C(=O)O
InChIKey: MGRYVXAAUYHOSI-UHFFFAOYSA-N
분자식: C6H6N2O2
평균 분자량: 138.12 g/mol
단동위원소 질량: 138.04292743

이름 및 식별자

우선 이름: 4-Methyl-5-pyrimidinecarboxylic acid
IUPAC: 4-methylpyrimidine-5-carboxylic acid
영어명: 5-Pyrimidinecarboxylicacid,4-methyl-
분자식: C6H6N2O2
분자량: 138.12

이름 및 동의어

4-Methyl-5-pyrimidinecarboxylic acidRefChem:525362800-993-84-Methylpyrimidine-5-carboxylic acid157335-92-75-Pyrimidinecarboxylic acid, 4-methyl-MFCD083616324-Methylpyrimidine-5-carboxylicacidDTXSID20565464AKOS000303385AC-7415NCGC00331225-01

이름 더 보기

4-Methylpyrimidine-5-carboxylicAci4-Methylpyrimidin-5-carboxylic acid5-Pyrimidinecarboxylicacid,4-methyl-4-methylpyyrimidine-5-carboxylic acid5-Pyrimidinecarboxylic acid, 4-methyl- (9CI)4-methyl-5-pyrimidinecarboxylic acid(SALTDATA: FREE)5-Pyrimidinecarboxylicacid,4-methyl- ISO 9001：2015 REACH

EC-000.1402BB 0237686FT-0678000SCHEMBL1667344SCHEMBL2439685SCHEMBL293648204-Methyl-pyrimidine-5-carboxylicMGRYVXAAUYHOSI-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 157335-92-7
PubChem CID: 14922219
DTXSID: DTXSID20565464
EC Number: 800-993-8

물성

구조 계산 물성

XLogP: 0.1
극성 표면적: 63.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 138

물리화학적 성질

끓는 점: 316.6 · 316.6±22.0 °C(Predicted)
밀도: 1.319 · 1.319±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: solid
산도 계수 (pKa): 2.37 · 2.37±0.25(Predicted)
InChI: 1S/C6H6N2O2/c1-4-5(6(9)10)2-7-3-8-4/h2-3H,1H3,(H,9,10)
InChIKey: MGRYVXAAUYHOSI-UHFFFAOYSA-N
SMILES: O=C(O)C1=CN=CN=C1C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

wgk: WGK 3
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-Methyl-5-pyrimidinecarboxylic acid is used as a reagent to prepare bis(pyrimidin-5-yl)methanes, compounds that exhibit herbicidal activity towards unwanted weeds in crop fields.