4-(1H-피롤-1-일)벤조산

4-(1H-Pyrrol-1-yl)benzoic acid

HCID 2737256CAS 22106-33-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccc(-n2cccc2)cc1
InChIKey: NLSIIPKSANRIGS-UHFFFAOYSA-N
분자식: C11H9NO2
평균 분자량: 187.19 g/mol
단동위원소 질량: 187.06332853

이름 및 식별자

우선 이름: 4-(1H-Pyrrol-1-yl)benzoic acid
IUPAC: 4-pyrrol-1-ylbenzoic acid
현지명: 4-(1H-피롤-1-일)벤조산
영어명: 4-(1H-PYRROL-1-YL)BENZOIC ACID
분자식: C11H9NO2
분자량: 187.19

이름 및 동의어

4-(1H-Pyrrol-1-yl)benzoic acid22106-33-8DTXSID00371949RefChem:510560DTXCID10322982626-548-64-pyrrol-1-ylbenzoic acid4-(1-PYRROLYL)BENZOIC ACIDMFCD00082569Benzoic acid, 4-(1H-pyrrol-1-yl)-4-(1H-PYRROL-1-YL)BENZOICACID4-pyrrol-1-yl-benzoic acid

이름 더 보기

4-(1H-피롤-1-일)벤조산BUTTPARK 98\12-834-(1H-Pyrrol-1-yl)RARECHEM AL BO 0737TIMTEC-BB SBB003691OTAVA-BB BB70204101544-(1-PYRROLO)BENZOIC ACID4-(1-Pyrrolyl)benzoicacid,99%

F3284-8102Maybridge1_0080671-(4-carcoxyphenyl)pyrroleN-(4-Carboxy)phenylpyrrolep-(1-pyrrolyl)benzoic acidOprea1_671922SCHEMBL217623CHEMBL262601

데이터베이스 식별자

CAS: 22106-33-8
PubChem CID: 2737256
DTXSID: DTXSID00371949
ChEMBL: CHEMBL262601
EC Number: 626-548-6
Nikkaji: J817.214E

물성

구조 계산 물성

XLogP: 2.6
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: 203

물리화학적 성질

녹는점: 286 · 286-289 °C (lit.)
끓는 점: 355.5 · 355.5±25.0 °C(Predicted)
밀도: 1.18 · 1.18±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 가루
산도 계수 (pKa): 3.83 · 3.83±0.10(Predicted)
색상: 하얀색
InChI: 1S/C11H9NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h1-8H,(H,13,14)
InChIKey: NLSIIPKSANRIGS-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(cc1)-n2cccc2

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 44 reports by companies from 4 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.