3-Chlorophenyl isothiocyanate

HCID 75449CAS 2392-68-9

기본 정보

표준 SMILES: S=C=Nc1cccc(Cl)c1
InChIKey: WGXCKFMVBAOIFH-UHFFFAOYSA-N
분자식: C7H4ClNS
평균 분자량: 169.63 g/mol
단동위원소 질량: 168.975298

이름 및 식별자

우선 이름: 3-Chlorophenyl isothiocyanate
IUPAC: 1-chloro-3-isothiocyanatobenzene
영어명: 3-Chlorophenyl isothiocyanate
분자식: C7H4ClNS
분자량: 169.63

이름 및 동의어

3-Chlorophenyl isothiocyanateRefChem:5005062392-68-91-Chloro-3-isothiocyanatobenzene3-ChlorophenylisothiocyanateBenzene, 1-chloro-3-isothiocyanato-Isothiocyanic acid, 3-chlorophenyl ester1-Chloro-3-isothiocyanato-benzeneMFCD00004805Isothiocyanic acid, m-chlorophenyl esterm-chlorophenyl isothiocyanate3-chlorobenzenisothiocyanate

이름 더 보기

TIMTEC-BB SBB0065883-Chlorophenyl isothiocyate, 98%3-Chlorophenylisothiocyanate,98%3-Chlorophenyl isothiocyanate 98%isothiocyanicacid,m-chlorophenylesterisothiocyanicacid,3-chlorophenylester

NSC 132371BRN 0636856WLN: SCNR CG3-12-00-01317 (Beilstein Handbook Reference)SCHEMBL1808433-chloro phenyl isothiocyanateSCHEMBL29609574WGXCKFMVBAOIFH-UHFFFAOYSA-

데이터베이스 식별자

CAS: 2392-68-9
PubChem CID: 75449
DTXSID: DTXSID20178634
EC Number: 627-851-6
Nikkaji: J41.133G

물성

구조 계산 물성

XLogP: 4.1
극성 표면적: 44.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 154

물리화학적 성질

끓는 점: 249 · 249-250 °C
밀도: 1.292 · 1.292
굴절률: 1.658 · 1.658-1.66
인화점: 110 °C · >110°C
저장 조건: 2 · 2-8°C, stored under nitrogen
물리적 상태: liquid
Specific Gravity: 1.292 · 1.292
수용성: 33.93 mg/L · 33.93mg/L(25℃)
BRN: 636856 · 636856
InChI: InChI=1S/C7H4ClNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey: WGXCKFMVBAOIFH-UHFFFAOYSA-N
SMILES: C1(Cl)=CC=CC(N=C=S)=C1

화학적 성질

clear yellow liquid

안전 및 규제

안전 데이터

wgk: 3
rtecs: NX8474500
ridadr: 2810
HS 번호: 29309090
risk_code: 42-36/37/38-23/24/25-20/21/22
hazard_code: T,Xn
safety_code: 45-36/37/39-26-37/39
포장분류: III
위험 등급: 8
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

화학 및 산업

응용 분야 · 1건

용도3-Chlorophenyl isothiocyanate has been used in the synthesis of:2-[(3-chlorophenyl)amino]naphtho[2,1-b]furo-5H-[3,2-d][1,3,4]thiadiazolo[3,2-i]pyrimidin-5-one(S)-N-[3-{N-(3-chlorophenyl)-4-(3-fluorophenyl)piperazine]-1-carbothioamido}-2-oxooxazolidin-5-yl)methyl]acetamide