3-Fluorophenyl isothiocyanate

HCID 9834CAS 404-72-8

기본 정보

표준 SMILES: Fc1cccc(N=C=S)c1
InChIKey: HDBACITVPQEAGG-UHFFFAOYSA-N
분자식: C7H4FNS
평균 분자량: 153.18 g/mol
단동위원소 질량: 153.00484835

이름 및 식별자

우선 이름: 3-Fluorophenyl isothiocyanate
IUPAC: 1-fluoro-3-isothiocyanatobenzene
영어명: 3-Fluorophenyl isothiocyanate
분자식: C7H4FNS
분자량: 153.18

이름 및 동의어

3-Fluorophenyl isothiocyanateBenzene, 1-fluoro-3-isothiocyanato-EINECS 206-967-7NSC 78432BRN 2081172DTXSID50599553-12-00-01276 (Beilstein Handbook Reference)RefChem:93967DTXCID1039761206-967-7HDBACITVPQEAGG-UHFFFAOYSA-N404-72-8

이름 더 보기

WLN: SCNR CFm-Fluorophenyl isothiocyanat3-Fluorphenyl isothiocyanate3-Fluoro-3-isothiocyanato-ben3-FluorophenylIsothiocyanate>1-fluoro-3-isothiocyanato-benzen3-Fluorophenyl isothiocyate, 98%

1-Fluoro-3-isothiocyanatobenzenem-Fluorophenyl isothiocyanateIsothiocyanic Acid 3-Fluorophenyl EsterMFCD00004804ISOTHIOCYANIC ACID, m-FLUOROPHENYL ESTER3-fluorobenzenisothiocyanate3-fluorophenylisothiocyanateTIMTEC-BB SBB006700

데이터베이스 식별자

CAS: 404-72-8
PubChem CID: 9834
DTXSID: DTXSID5059955
EC Number: 206-967-7
Nikkaji: J1.528H

물성

구조 계산 물성

XLogP: 3.5
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: 154

물리화학적 성질

끓는 점: 227 °C · 227 °C(lit.)
밀도: 1.27 g/mL · 1.27 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.62(lit.)
인화점: 185 °F · 185 °F
저장 조건: 0 · 0-6°C
물리적 상태: 투명한 액체
Specific Gravity: 1.27 · 1.270
색상: Light yellow to Yellow to Orange
BRN: 2081172 · 2081172
InChI: 1S/C7H4FNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey: HDBACITVPQEAGG-UHFFFAOYSA-N
SMILES: Fc1cccc(c1)N=C=S
EPA: 3 · 3-Fluorophenyl isothiocyanate (404-72-8)

화학적 성질

clear orange liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (95.7%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: NX8750000
ridadr: UN 3265 8/PG 2
HS 번호: 2930909899
risk_code: 20/21/22-34-36/37-36/37/38
hazard_code: C,T,Xi,Xn
safety_code: 26-27-36/37/39-45
포장분류: III
위험 등급: 8
위험 참고 사항: Toxic/Irritant
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Corr. 1BSTOT SE 3
스토리지 클래스: 8A - Combustible corrosive hazardous materials