5-플루오로인돌-3-아세틱산

5-Fluoroindole-3-acetic acid

HCID 96750

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 443-73-2
표준 SMILES: O=C(O)Cc1c[nH]c2ccc(F)cc12
InChIKey: GWLLOJBOPVNWNF-UHFFFAOYSA-N
분자식: C10H8FNO2
평균 분자량: 193.17 g/mol
단동위원소 질량: 193.05390666

이름 및 식별자

우선 이름: 5-Fluoroindole-3-acetic acid
IUPAC: 2-(5-fluoro-1H-indol-3-yl)acetic acid
현지명: 5-플루오로인돌-3-아세틱산
영어명: 5-Fluoroindole-3-acetic acid
분자식: C10H8FNO2
분자량: 193.17

이름 및 동의어

5-Fluoroindole-3-acetic acid443-73-25-Fluoro-1H-indole-3-acetic acid8H8LQD3LPYNSC-88616DTXSID90196108RefChem:5357095-FI-AADTXCID60118599207-138-22-(5-fluoro-1H-indol-3-yl)acetic acid(5-fluoro-1H-indol-3-yl)acetic acid

이름 더 보기

5-플루오로인돌-3-아세틱산5-F-IAA5-Fluorindol-3-acetic acid5-Fluoroindole-3-acetic acid,98%5-FLUOROINDOLE-3-ACETIC ACID (5FIAA)

1h-indole-3-acetic acid, 5-fluoro-MFCD00056921NSC88616NSC 88616NCGC00097033-01EINECS 207-138-2UNII-8H8LQD3LPYNCIStruc1_000046

데이터베이스 식별자

CAS: 443-73-2
PubChem CID: 96750
DTXSID: DTXSID90196108
ChEMBL: CHEMBL82870
ChEBI: CHEBI:194810
UNII: 8H8LQD3LPY
EC Number: 207-138-2
Nikkaji: J196.130F

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 53.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 234

물리화학적 성질

녹는점: 139 · 139-143°C
끓는 점: 417.9 · 417.9±30.0 °C(Predicted)
밀도: 1.446 · 1.446±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Sealed in dry,Store in freezer, under -20°C
산도 계수 (pKa): 4.41 · 4.41±0.30(Predicted)
물리적 상태: 가루
색상: 미색에서 분홍색까지
InChI: 1S/C10H8FNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)
InChIKey: GWLLOJBOPVNWNF-UHFFFAOYSA-N
SMILES: OC(=O)Cc1c[nH]c2ccc(F)cc12

화학적 성질

Off-white to pink powder

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 42 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.

유해성 정보

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

안전 데이터

wgk: 3
HS 번호: 29339980
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도5-Fluoroindole-3-acetic Acid can be used as reactant/reagent for design, synthesis, and biol. evaluation of novel tetrahydroprotoberberine derivatives as selective α1A-adrenoceptor antagonists.