4-플루오로-3-니트로벤질알코올96

4-Fluoro-3-nitrobenzyl alcohol

HCID 4167587CAS 20274-69-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=[N+]([O-])c1cc(CO)ccc1F
InChIKey: MKWJZTFMDWSRIH-UHFFFAOYSA-N
분자식: C7H6FNO3
평균 분자량: 171.13 g/mol
단동위원소 질량: 171.03317127

이름 및 식별자

우선 이름: 4-Fluoro-3-nitrobenzyl alcohol
IUPAC: (4-fluoro-3-nitrophenyl)methanol
현지명: 4-플루오로-3-니트로벤질알코올96
영어명: 4-Fluoro-3-nitrobenzyl alcohol 96
분자식: C7H6FNO3
분자량: 171.13

이름 및 동의어

4-Fluoro-3-nitrobenzyl alcohol20274-69-5DTXSID20400189RefChem:98984DTXCID60351045626-903-5MKWJZTFMDWSRIH-UHFFFAOYSA-N(4-fluoro-3-nitrophenyl)methanol4-Fluoro-3-nitrobenzylalcoholBenzenemethanol, 4-fluoro-3-nitro-MFCD018613964-Fluoro-3-nitro-benzyl alcohol

이름 더 보기

4-플루오로-3-니트로벤질알코올964-Fluoro-3-nitrobenzyl alcohol 964-Fluoro-3-nitrobenzyl alcohol 96%

(4-Fluoro-3-nitro-phenyl)-methanolCS-W0176574-Fluoro-3-nitrobenzyl alcohol, 96%AS-19058(4-fluoro-3-nitro-phenyl)methanolBenzenemethanol, 4-fluSCHEMBL5453674-Fluoro-3-nitrobenzenemethanol

데이터베이스 식별자

CAS: 20274-69-5
PubChem CID: 4167587
DTXSID: DTXSID20400189
EC Number: 626-903-5
Nikkaji: J1.599.586F

물성

구조 계산 물성

XLogP: 1
극성 표면적: 66.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 171

물리화학적 성질

녹는점: 39 · 39-44 °C (lit.)
끓는 점: 333.7 · 333.7±27.0 °C(Predicted)
밀도: 1.434 · 1.434
인화점: 230 °F · 230 °F
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 13.37 · 13.37±0.10(Predicted)
InChI: 1S/C7H6FNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-3,10H,4H2
InChIKey: MKWJZTFMDWSRIH-UHFFFAOYSA-N
SMILES: OCc1ccc(F)c(c1)[N+]([O-])=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesEye Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2906290090
risk_code: 36
hazard_code: Xi
safety_code: 26
Hazard Classifications: Eye Irrit. 2
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 2건

용도4-Fluoro-3-nitrobenzyl Alcohol is used as a reagent in the preparation of EW-7197 (E950000) which is a highly potent orally bioavailable inhibitor of TGF-β type I receptor kinase that is used in cancer treatment as an immunotherapeutic or antifibrotic agent.

일반 설명4-Fluoro-3-nitrobenzyl alcohol can be prepared from the reaction between borane (in THF) and 4-fluoro-3-nitrobenzoic acid (in THF) at 0°C.