4-(1H-IMIDAZOL-1-YL)벤조산

4-(1-Imidazolyl)benzoic Acid

HCID 736529CAS 17616-04-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccc(-n2ccnc2)cc1
InChIKey: LFIDZIWWYNTQOQ-UHFFFAOYSA-N
분자식: C10H8N2O2
평균 분자량: 188.18 g/mol
단동위원소 질량: 188.0585775

이름 및 식별자

우선 이름: 4-(1-Imidazolyl)benzoic Acid
IUPAC: 4-imidazol-1-ylbenzoic acid
현지명: 4-(1H-IMIDAZOL-1-YL)벤조산
영어명: 4-(1H-Imidazol-1-yl)benzoic acid
분자식: C10H8N2O2
분자량: 188.18

이름 및 동의어

4-(1-imidazolyl)benzoic acidRefChem:510323625-499-84-(1H-Imidazol-1-yl)benzoic acid17616-04-54-imidazol-1-ylbenzoic acid4-(imidazol-1-yl)benzoic acidMFCD005866454-(IMIDAZOL-1-YL)-BENZOIC ACID4-imidazolylbenzoic acidBenzoic acid, 4-(1H-imidazol-1-yl)-4-(1H-imidazol-1-yl)benzoicacid

이름 더 보기

4-(1H-IMIDAZOL-1-YL)벤조산BUTTPARK 98\50-48RARECHEM AL BO 16574-(IMidazole-1-yl) benzoic acid4-(1H-IMIDAZOLE-1-YL)BENZOICACID1-(4-Carboxyphenyl)-1H-imidazole4-(1-imidazoleyl)benzenemacetic acid

4-(1H-Imidazole-1-yl)benzoic acidSDCCGMLS-0066008.P001Oprea1_400367SCHEMBL620494-imidazol-1-yl benzoic acid4-imidazol-1-yl-benzoic acidSCHEMBL9173270CHEMBL4543910

데이터베이스 식별자

CAS: 17616-04-5
PubChem CID: 736529
DTXSID: DTXSID90353057
ChEMBL: CHEMBL4543910
EC Number: 625-499-8
Nikkaji: J1.952.483C

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 212

물리화학적 성질

녹는점: 305 °C · 305 °C (dec.)(lit.)
끓는 점: 403.6 · 403.6±28.0 °C(Predicted)
밀도: 1.28 · 1.28±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 3.65 · 3.65±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C10H8N2O2/c13-10(14)8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,(H,13,14)
InChIKey: LFIDZIWWYNTQOQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(N2C=NC=C2)C=C1

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 (97.6%): 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 41 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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (97.6%)

안전 데이터

wgk: 3
HS 번호: 29332900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39-36/37/39-22
위험 참고 사항: Irritant

화학 및 산업

응용 분야 · 1건

용도The series of difunctional organic linkers combining anionic carboxylates and neutral 1H-imidazol-1-yl donors such as 4-(1H-imidazol-1-yl)benzoic acid (HIBA) and 3,5-di(imidazol-1-yl)benzoic acid, which are employed as good candidates for the construction of MOFs[1].