4-Methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid

HCID 2763625

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 54001-13-7
표준 SMILES: Cc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIKey: AJUWPIKGVOGPRL-UHFFFAOYSA-N
분자식: C12H11NO2S
평균 분자량: 233.29 g/mol

이름 및 식별자

우선 이름: 4-Methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid
IUPAC: 4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid
영어명: 4-Methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid
분자식: C12H11NO2S
분자량: 233.29

이름 및 동의어

4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acidRefChem:525063823-893-654001-13-74-Methyl-2-(p-tolyl)thiazole-5-carboxylic acidMFCD019359994-Methyl-2-(4-methylphenyl)thiazole-5-carboxylic acid5-Thiazolecarboxylic acid, 4-methyl-2-(4-methylphenyl)-4-methyl-2-p-tolylthiazole-5-carboxylic acidMLS000735996SCHEMBL892234CHEMBL1519864

이름 더 보기

OTAVA-BB BB70203312524-Methyl-2-(4-methylphenyl)thiazole-5-carboxylicacid4-methyl-2-(4-methylphenyl)-5-thiazolecarboxylic acid

AJUWPIKGVOGPRL-UHFFFAOYSA-NHMS2655I13ALBB-015468SBB016492AKOS0002736882G-391SSMR000338546ST074469

데이터베이스 식별자

CAS: 54001-13-7
PubChem CID: 2763625
ChEMBL: CHEMBL1519864
EC Number: 823-893-6

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 78.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 264

물리화학적 성질

녹는점: 262 · 262-263,5°C
물리적 상태: solid
InChI: 1S/C12H11NO2S/c1-7-3-5-9(6-4-7)11-13-8(2)10(16-11)12(14)15/h3-6H,1-2H3,(H,14,15)
InChIKey: AJUWPIKGVOGPRL-UHFFFAOYSA-N
SMILES: [s]1c(nc(c1C(=O)O)C)c2ccc(cc2)C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: WGK 3
risk_code: 22
hazard_code: Xn
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects