3,5-Bis(trifluoromethyl)phenyl isothiocyanate

HCID 2733395

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 23165-29-9
표준 SMILES: FC(F)(F)c1cc(N=C=S)cc(C(F)(F)F)c1
InChIKey: FXOSSGVJGGNASE-UHFFFAOYSA-N
분자식: C9H3F6NS
평균 분자량: 271.18 g/mol
단동위원소 질량: 270.98903942

이름 및 식별자

우선 이름: 3,5-Bis(trifluoromethyl)phenyl isothiocyanate
IUPAC: 1-isothiocyanato-3,5-bis(trifluoromethyl)benzene
영어명: 3,5-Bis(trifluoromethyl)phenyl isothiocyanate
분자식: C9H3F6NS
분자량: 271.18

이름 및 동의어

23165-29-93,5-Bis(trifluoromethyl)phenyl isothiocyanateDTXSID10369892RefChem:486559DTXCID10320928629-347-11-isothiocyanato-3,5-bis(trifluoromethyl)benzeneBenzene, 1-isothiocyanato-3,5-bis(trifluoromethyl)-3,5-bis(trifluoromethyl)phenylisothiocyanateMFCD00040838Isothiocyanic Acid 3,5-Bis(trifluoromethyl)phenyl Ester3,5-Bis(trifuoromethyl)phenyl isothiocyanate

이름 더 보기

3,5-Di(trifluor3,5-Trifluoromethylphenyl isothiocyanate3,5-BIS(TRIFLUOROMETHYL)PHENYL ISOTHIOCYATE3,5-DI(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE3,5-Di(trifluoromethyl)phenyl isothiocyate, 99%3,5-Bis(trifluoromethyl)phenylisothiocyanate97%3,5-Bis(trifluoromethyl)phenylIsothiocyanate>

SCHEMBL1019463CHEMBL4647578CS-B0726CL8852SBB068794AKOS0159175163,5-bistrifluoromethylphenylisothiocyanateAS-18794

데이터베이스 식별자

CAS: 23165-29-9
PubChem CID: 2733395
DTXSID: DTXSID10369892
ChEMBL: CHEMBL4647578
EC Number: 629-347-1
Nikkaji: J2.344.379A

물성

구조 계산 물성

XLogP: 5.7
극성 표면적: 44.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 8
회전 가능 결합 수: 1
무거운 원자 수: 17
형식 전하: 0
복잡도: 294

물리화학적 성질

녹는점: 160 ℃ · 160℃
끓는 점: 63 °C1.5 · 63 °C1.5 mm Hg(lit.)
밀도: 1.485 g/mL · 1.485 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.5(lit.)
인화점: 228 °F · 228 °F
저장 조건: 2 · Storage temp. 2-8°C
물리적 상태: 액체
색상: 맑은 노란색
Specific Gravity: 1.485 · 1.485
수용성: 물에서 가수분해됩니다.
BRN: 2990816 · 2990816
InChI: InChI=1S/C9H3F6NS/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H
InChIKey: FXOSSGVJGGNASE-UHFFFAOYSA-N
SMILES: C1(N=C=S)=CC(C(F)(F)F)=CC(C(F)(F)F)=C1

화학적 성질

CLEAR YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (16%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (16%)

안전 데이터

wgk: 3
ridadr: 2810
HS 번호: 29309090
risk_code: 34
hazard_code: C,T,Xi
safety_code: 22-26-27-36/37/39-45
포장분류: III
위험 등급: 6.1
위험 참고 사항: Toxic
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 1건

용도3,5-Bis(trifluoromethyl)phenyl isothiocyanate has been employed for the following studies:Chemical derivatization of amino-functionalized model surfaces, amino thiolate on Au, amino siloxane on Si, and polyethylene (PE) foils and films.Chemical derivatization of self assembled monolayers of ω-amino-4,4′-terphenyl substituted alkanethiols.Synthesis of ethylene-linked sulfonimidoyl-containing thioureas.Preparation of pyrrolidine-2-carboxylic acid-{2-[3-(3,5-bistrifluoromethylphenyl)thioureido]phenyl}-amide.