3-Fluoro-4-hydroxymethylbenzonitrile

HCID 11480543

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 219873-06-0
표준 SMILES: N#Cc1ccc(CO)c(F)c1
InChIKey: YGAURRAHPYQHDC-UHFFFAOYSA-N
분자식: C8H6FNO
평균 분자량: 151.14 g/mol
단동위원소 질량: 151.04334203

이름 및 식별자

우선 이름: 3-Fluoro-4-hydroxymethylbenzonitrile
IUPAC: 3-fluoro-4-(hydroxymethyl)benzonitrile
영어명: 4-Cyano-2-fluorobenzyl alcohol
분자식: C8H6FNO
분자량: 151.14

이름 및 동의어

3-Fluoro-4-hydroxymethylbenzonitrileRefChem:501759683-699-03-fluoro-4-(hydroxymethyl)benzonitrile219873-06-04-cyano-2-fluorobenzyl alcoholMFCD090377793-Fluoro-4-(hydroxymethyl)-benzonitrileBenzonitrile, 3-fluoro-4-(hydroxymethyl)-CL9328AKOS009345801AC-26131

이름 더 보기

4-Cyano-2-florobenzyl alcohol2-fluoro-4-cyanobenzyl alcohol4-hydroxymethyl-3-fluorobenzonitrile3-(cyanomethyl)-4-fluorobenzyl alcohol3-Fluoro-4-(hydroxymethyl)benzonitrile 97%3-Fluoro-4-(hydroxymethyl)benzonitrile99+%Benzonitrile, 3-fluoro-4-(hydroxymethyl)- (9CI)

3-Fluoro-4-(hydroxymethyl)benzonitrile, 97%AMY14304SCHEMBL1162443SCHEMBL15018170SCHEMBL29518342SCHEMBL29924288DTXSID904671683-Fluoro-4-hydroxymethylbenzonitril

데이터베이스 식별자

CAS: 219873-06-0
PubChem CID: 11480543
DTXSID: DTXSID90467168
EC Number: 683-699-0

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 44 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 174

물리화학적 성질

녹는점: 63 · 63-68°C
끓는 점: 288.8 · 288.8±30.0 °C(Predicted)
밀도: 1.27 g/mL · 1.27 g/mL at 25 °C
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 13.51 · 13.51±0.10(Predicted)
물리적 상태: 결정성 분말
색상: Faint/pale lemon/gold
InChI: InChI=1S/C8H6FNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,11H,5H2
InChIKey: YGAURRAHPYQHDC-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(CO)C(F)=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H318 (95.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesEye Dam. 1 (95.2%)

안전 데이터

wgk: 1
HS 번호: 2926907090
risk_code: 41
hazard_code: Xi
safety_code: 26-39
Hazard Classifications: Eye Dam. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도4-Cyano-2-fluorobenzyl alcohol is an essential drug intermediate and is widely applied to the synthesis of various drugs. For example: S1P1 Receptor agonists, drugs for treating Alzheimer's disease BMS708163, amides for treating arrhythmia, etc.