1-(2-카르복시페닐)피롤

2-(1H-pyrrol-1-yl)benzoic acid

HCID 728521CAS 10333-68-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccccc1-n1cccc1
InChIKey: GNWTWXOZRSBCOZ-UHFFFAOYSA-N
분자식: C11H9NO2
평균 분자량: 187.19 g/mol
단동위원소 질량: 187.06332853

이름 및 식별자

우선 이름: 2-(1H-pyrrol-1-yl)benzoic acid
IUPAC: 2-pyrrol-1-ylbenzoic acid
현지명: 1-(2-카르복시페닐)피롤
영어명: 1-(2-Carboxyphenyl)pyrrole
분자식: C11H9NO2
분자량: 187.19

이름 및 동의어

2-(1H-pyrrol-1-yl)benzoic acid10333-68-3DTXSID40352515RefChem:83863DTXCID20303580630-227-62-pyrrol-1-ylbenzoic acid2-(1-Pyrrolyl)Benzoic Acid2-pyrrol-1-yl-benzoic acid1-(2-carboxyphenyl)pyrroleMFCD00051645F1924-0003

이름 더 보기

1-(2-카르복시페닐)피롤BUTTPARK 75\04-14IFLAB-BB F1924-00032-(1-PYRROLO)BENZOIC ACID2-(1-Pyrrolyl)benzoicacid-(2-CARBOXYPHENYL)PYRROLE1-(2-Carboxyphenyl)-1H-pyrrole

2-pyrrolylbenzoic acid2-(Pyrrol-1-yl)benzoic acid60QCDS1_000389Maybridge1_0026771-(o-carboxyphenyl)pyrroleN-(2-Carboxyphenyl)pyrroleo-(1-pyrrolyl)benzoic acid

데이터베이스 식별자

CAS: 10333-68-3
PubChem CID: 728521
DTXSID: DTXSID40352515
ChEMBL: CHEMBL4227737
EC Number: 630-227-6
Nikkaji: J307.497H

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 42.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 211

물리화학적 성질

녹는점: 101 °C · 101 °C
끓는 점: 360 · 360.0±25.0 °C(Predicted)
밀도: 1.18 · 1.18±0.1 g/cm3(Predicted)
산도 계수 (pKa): 2.95 · 2.95±0.36(Predicted)
BRN: 1343920 · 1343920

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.