1-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid

HCID 22350700

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 400715-83-5
표준 SMILES: Cn1c(C(=O)O)ccc1-c1ccccc1
InChIKey: LSTMANYLITXSFR-UHFFFAOYSA-N
분자식: C12H11NO2
평균 분자량: 201.22 g/mol

이름 및 식별자

우선 이름: 1-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid
IUPAC: 1-methyl-5-phenylpyrrole-2-carboxylic acid
영어명: 1-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid(SALTDATA: FREE)
분자식: C12H11NO2
분자량: 201.22

이름 및 동의어

1-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid400715-83-5RefChem:434486889-133-0MFCD121166561-methyl-5-phenylpyrrole-2-carboxylic acid1H-Pyrrole-2-carboxylic acid, 1-methyl-5-phenyl-F2121-0281SCHEMBL6486776LSTMANYLITXSFR-UHFFFAOYSA-NARA71583AKOS002675589

이름 더 보기

1-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid(SALTDATA: FREE)

SB63642SY1929871-methyl-5-phenyl-pyrrole-2-carboxylic acidEN300-919681-methyl-5-phenyl-1H-pyrrole-2-carboxylicacidF312048Z445228748

데이터베이스 식별자

CAS: 400715-83-5
PubChem CID: 22350700
EC Number: 889-133-0

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 42.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 236

물리화학적 성질

끓는 점: 394.2 · 394.2±30.0 °C(Predicted)
밀도: 1.16 · 1.16±0.1 g/cm3(Predicted)
산도 계수 (pKa): 4.56 · 4.56±0.41(Predicted)

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.