4-Fluorophenyl isothiocyanate

HCID 15241CAS 1544-68-9

기본 정보

표준 SMILES: Fc1ccc(N=C=S)cc1
InChIKey: NFIUJHJMCQQYDL-UHFFFAOYSA-N
분자식: C7H4FNS
평균 분자량: 153.18 g/mol
단동위원소 질량: 153.00484835

이름 및 식별자

우선 이름: 4-Fluorophenyl isothiocyanate
IUPAC: 1-fluoro-4-isothiocyanatobenzene
영어명: 4-Fluorophenyl isothiocyanate
분자식: C7H4FNS
분자량: 153.18

이름 및 동의어

4-Fluorophenyl isothiocyanatep-Fluorophenyl isothiocyanateBenzene, 1-fluoro-4-isothiocyanato-EINECS 216-280-4NSC 78433BRN 0636596DTXSID30617684-12-00-01110 (Beilstein Handbook Reference)RefChem:99043DTXCID1034973216-280-4NFIUJHJMCQQYDL-UHFFFAOYSA-N

이름 더 보기

4-FLUOROPHENYL ISOTH4-Fluorphenyl isothiocyanate4- fluorinephenylisothiocyanate4-FluorophenylIsothiocyanate>1-fluoro-4-isothiocyanato-benzen4-Fluorophenyl isothiocyate, 98%4-Fluorophenyl isothiocyanate,98%

1544-68-91-Fluoro-4-isothiocyanatobenzene4-fluorophenylisothiocyanate1-fluoro-4-isothiocyanato-benzeneMFCD00004809ISOTHIOCYANIC ACID, p-FLUOROPHENYL ESTERNSC-784334-fluorobenzenisothiocyanate

데이터베이스 식별자

CAS: 1544-68-9
PubChem CID: 15241
DTXSID: DTXSID3061768
ChEMBL: CHEMBL4646848
UNII: K69D2FY6KH
EC Number: 216-280-4
Nikkaji: J1.771J

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 44.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 146

물리화학적 성질

녹는점: 24 · 24-26 °C (lit.)
끓는 점: 228 °C · 228 °C (lit.)
밀도: 1.25 · 1.25
굴절률: 1.6195 · 1.6195-1.6215
인화점: 193 °F · 193 °F
저장 조건: 2 · 2-8°C
물리적 상태: powder to lump to clear liquid
색상: White or Colorless to Yellow
BRN: 636596 · 636596
InChI: InChI=1S/C7H4FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey: NFIUJHJMCQQYDL-UHFFFAOYSA-N
SMILES: C1(F)=CC=C(N=C=S)C=C1
NIST: 1 · Benzene, 1-fluoro-4-isothiocyanato-(1544-68-9)
EPA: p-Fluorophenyl isothiocyanate (1544-68-9)

화학적 성질

clear yellow liquid after melting

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P233, P260, P261, P264, P271, P272, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P342+P316, P362+P364, P363, P403, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1C (97.8%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: NX8760000
ridadr: UN 1759 8/PG 2
HS 번호: 29309090
risk_code: 34-42
hazard_code: C,T,Xi
safety_code: 23-26-36/37-39-45
포장분류: III
위험 등급: 8
F 고인화성물질: 10-21-19
위험 참고 사항: Toxic/Irritant
Hazard Classifications: Resp. Sens. 1Skin Corr. 1BSkin Sens. 1
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzene, 1-fluoro-4-isothiocyanato-: INACTIVE

응용 분야

용도4-Fluorophenyl isothiocyanate has been used in the synthesis of thiourea derivatives. It has also been used in the preparation of -(4-phenylsulfonyl)-benzoic acid hydrazide.